[1-(propan-2-yl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 58813
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(ncc(c1)CO)C(C)C
• Canonical SMILES: OCc1cnn(c1)C(C)C
• InChI: InChI=1S/C7H12N2O/c1-6(2)9-4-7(5-10)3-8-9/h3-4,6,10H,5H2,1-2H3
• InChIKey: CZKNSLLDUNVBJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: (1-isopropylpyrazol-4-yl)methanol
• Synonyms: (1-Isopropyl-1H-pyrazol-4-yl)methanol; (1-Isopropyl-1H-pyrazol-4-yl)methanol

Database IDs

• CAS Number: 1007542-22-4
• MDL Number: MFCD08059963
• PubChem SID: 162063576
• PubChem CID: 23005683

CALCULATED PROPERTIES

• Acid pKa: 14.611576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40708107
• LogD (pH = 7.4): 0.40713832
• Log P: 0.4071391
• Molar Refractivity: 50.9447 cm^3
• Polarizability: 15.039683 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H12N2O

DETAILS

Sigma Aldrich - CBR00257

Other Notes
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Legal Information
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