3-(1-ethyl-1H-pyrazol-4-yl)propan-1-ol

• ChemBase ID: 143947
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: CCn1cc(cn1)CCCO
• Canonical SMILES: OCCCc1cnn(c1)CC
• InChI: InChI=1S/C8H14N2O/c1-2-10-7-8(6-9-10)4-3-5-11/h6-7,11H,2-5H2,1H3
• InChIKey: RBDCVYLLOQIZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-pyrazol-4-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-ethylpyrazol-4-yl)propan-1-ol
• Synonyms: 3-(1-Ethyl-1H-pyrazol-4-yl)propan-1-ol; 3-(1-ethyl-1H-pyrazol-4-yl)propan-1-ol

Database IDs

• CAS Number: 1007516-30-4
• MDL Number: MFCD08059737
• PubChem SID: 162238164
• PubChem CID: 23006050

CALCULATED PROPERTIES

• Acid pKa: 15.963241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7236781
• LogD (pH = 7.4): 0.7237925
• Log P: 0.7237939
• Molar Refractivity: 55.8819 cm^3
• Polarizability: 16.805948 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H14N2O

DETAILS

Sigma Aldrich - CBR00379

Other Notes
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Legal Information
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