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

• ChemBase ID: 71836
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(ncc(c1)CCCO)C
• Canonical SMILES: OCCCc1cnn(c1)C
• InChI: InChI=1S/C7H12N2O/c1-9-6-7(5-8-9)3-2-4-10/h5-6,10H,2-4H2,1H3
• InChIKey: ZICNHHFTLCVQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)propan-1-ol
• Synonyms: 3-(1-Methyl-1H-pyrazol-4-yl)propan-1-ol; 3-(1-Methyl-1H-pyrazol-4-yl)propan-1-ol

Database IDs

• CAS Number: 192661-38-4
• MDL Number: MFCD07440134
• PubChem SID: 162037197
• PubChem CID: 18801405

CALCULATED PROPERTIES

• Acid pKa: 15.963241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36686233
• LogD (pH = 7.4): 0.36698443
• Log P: 0.36698598
• Molar Refractivity: 51.1333 cm^3
• Polarizability: 14.968816 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.403

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H12N2O

DETAILS

Sigma Aldrich - CBR00250

Other Notes
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Legal Information
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