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67-51-6 molecular structure
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3,5-dimethyl-1H-pyrazole

ChemBase ID: 54089
Molecular Formular: C5H8N2
Molecular Mass: 96.13042
Monoisotopic Mass: 96.06874827
SMILES and InChIs

SMILES:
Cc1cc([nH]n1)C
Canonical SMILES:
Cc1[nH]nc(c1)C
InChI:
InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
InChIKey:
SDXAWLJRERMRKF-UHFFFAOYSA-N

Cite this record

CBID:54089 http://www.chembase.cn/molecule-54089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-1H-pyrazole
IUPAC Traditional name
1H-pyrazole, 3,5-dimethyl-
Synonyms
3,5-Dimethyl-1H-pyrazole
3,5-Dimethylpyrazole
3,5-Dimethyl-1H-pyrazole
3,5-Dimethyl-1H-pyrazole 99%
3,5-二甲基吡唑
3,5-二甲基-1H-吡唑
CAS Number
67-51-6
EC Number
200-657-5
MDL Number
MFCD00005243
Beilstein Number
106325
PubChem SID
24865998
24845669
24893551
162058852
PubChem CID
6210

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.397333  H Acceptors
H Donor LogD (pH = 5.5) 0.6038904 
LogD (pH = 7.4) 0.60830474  Log P 0.6083613 
Molar Refractivity 29.4866 cm3 Polarizability 10.657023 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
methanol: soluble0.1 g/mL, clear expand Show data source
Melting Point
105-108 °C(lit.) expand Show data source
105-108°C expand Show data source
105-108°C expand Show data source
106-108 °C expand Show data source
Boiling Point
218 °C(lit.) expand Show data source
218°C expand Show data source
218°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
IRRITANT expand Show data source
RTECS
UQ6477600 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
produced by Wacker expand Show data source
Empirical Formula (Hill Notation)
C5H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D182001 external link
Packaging
5, 100 g in glass bottle
Application
Common reagent for the preparation of pyrazolato ligated complexes.1,2 Also used to prepare N-1-substituted derivatives having antibacterial activity.3
Sigma Aldrich - 41540 external link
Other Notes
Synthesis of acid pyrazolides, followed by their selective reduction to aldehydes1,2

REFERENCES

REFERENCES

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  • • The combination with Chromium(VI) oxide, 12522 is a valuable reagent for oxidation of primary and secondary alcohols to carbonyl compounds in very high yields: Tetrahedron Lett., 4499 (1973). With Pyridinium chlorochromate, A11752, allylic alcohols are oxidized selectively in the presence of secondary alcohols: J. Org. Chem., 48, 4766 (1983).
  • • Reaction of pyrazoles with malonic esters gives a family of cross-conjugated monomeric betaines: Synthesis, 629 (1989):
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PATENTS

PATENTS

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INTERNET

INTERNET

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