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5203-77-0 molecular structure
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1,3-dimethyl-1H-pyrazol-5-ol

ChemBase ID: 69190
Molecular Formular: C5H8N2O
Molecular Mass: 112.12982
Monoisotopic Mass: 112.06366289
SMILES and InChIs

SMILES:
n1(nc(cc1O)C)C
Canonical SMILES:
Cc1nn(c(c1)O)C
InChI:
InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,8H,1-2H3
InChIKey:
RAECFQNUIFBPCT-UHFFFAOYSA-N

Cite this record

CBID:69190 http://www.chembase.cn/molecule-69190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-1H-pyrazol-5-ol
IUPAC Traditional name
2,5-dimethylpyrazol-3-ol
Synonyms
1,3-Dimethyl-1H-pyrazol-5-ol
CAS Number
5203-77-0
MDL Number
MFCD00129673
PubChem SID
162034919
PubChem CID
2766847

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.09711  H Acceptors
H Donor LogD (pH = 5.5) 0.30585158 
LogD (pH = 7.4) -0.14775695  Log P 0.31820172 
Molar Refractivity 40.7871 cm3 Polarizability 11.287304 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 - 119°C expand Show data source
Hydrophobicity(logP)
0.328 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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