(trimethyl-1H-pyrazol-4-yl)methanol

• ChemBase ID: 57599
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(c(c(c(n1)C)CO)C)C
• Canonical SMILES: OCc1c(C)nn(c1C)C
• InChI: InChI=1S/C7H12N2O/c1-5-7(4-10)6(2)9(3)8-5/h10H,4H2,1-3H3
• InChIKey: CIZQKYSGJAQKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trimethyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (trimethylpyrazol-4-yl)methanol
• Synonyms: (1,3,5-Trimethyl-1H-pyrazol-4-yl)methanol; (1,3,5-Trimethyl-1H-pyrazol-4-yl)methanol

Database IDs

• CAS Number: 18712-39-5
• MDL Number: MFCD00810197
• PubChem SID: 162062362
• PubChem CID: 7172184

CALCULATED PROPERTIES

• Acid pKa: 14.628891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03709386
• LogD (pH = 7.4): -0.0353349
• Log P: -0.035312403
• Molar Refractivity: 51.5185 cm^3
• Polarizability: 14.884695 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• 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 - CBR00195

Other Notes
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Legal Information
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