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81930-33-8 molecular structure
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3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-ol

ChemBase ID: 25093
Molecular Formular: C8H14N2O
Molecular Mass: 154.20956
Monoisotopic Mass: 154.11061308
SMILES and InChIs

SMILES:
n1n(c(cc1C)C)CCCO
Canonical SMILES:
Cc1cc(nn1CCCO)C
InChI:
InChI=1S/C8H14N2O/c1-7-6-8(2)10(9-7)4-3-5-11/h6,11H,3-5H2,1-2H3
InChIKey:
FYNNXYRPYQSECD-UHFFFAOYSA-N

Cite this record

CBID:25093 http://www.chembase.cn/molecule-25093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-ol
IUPAC Traditional name
3-(3,5-dimethylpyrazol-1-yl)propan-1-ol
Synonyms
3-(3,5-Dimethyl-1H-pyrazol-1-yl)propan-1-ol
CAS Number
81930-33-8
MDL Number
MFCD06804851
PubChem SID
160988400
PubChem CID
12886824

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12886824 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.920092  H Acceptors
H Donor LogD (pH = 5.5) 0.09883813 
LogD (pH = 7.4) 0.10185647  Log P 0.101895094 
Molar Refractivity 55.8603 cm3 Polarizability 16.726475 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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