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

• ChemBase ID: 57593
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1(cc(cn1)CO)C
• Canonical SMILES: OCc1cnn(c1)C
• InChI: InChI=1S/C5H8N2O/c1-7-3-5(4-8)2-6-7/h2-3,8H,4H2,1H3
• InChIKey: QSXREDPBMQKKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112029-98-8
• MDL Number: MFCD01822311
• PubChem SID: 162062356
• PubChem CID: 11961423

CALCULATED PROPERTIES

• Acid pKa: 14.617673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36631015
• LogD (pH = 7.4): -0.36624476
• Log P: -0.3662439
• Molar Refractivity: 41.7773 cm^3
• Polarizability: 11.371661 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.641
• Hydrophobicity(logP): -0.781

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%