1-methyl-3-phenyl-1H-pyrazol-5-ol

• ChemBase ID: 40462
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1n(c(cc1c1ccccc1)O)C
• Canonical SMILES: Cn1nc(cc1O)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c1-12-10(13)7-9(11-12)8-5-3-2-4-6-8/h2-7,13H,1H3
• InChIKey: NRFHROYGWWFLKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-methyl-5-phenylpyrazol-3-ol
• Synonyms: 1-Methyl-3-phenyl-1H-pyrazol-5-ol

Database IDs

• CAS Number: 34347-81-4
• MDL Number: MFCD03001245
• PubChem SID: 162045225
• PubChem CID: 2763504

CALCULATED PROPERTIES

• Acid pKa: 6.880123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2024052
• LogD (pH = 7.4): 1.6188995
• Log P: 2.2199073
• Molar Refractivity: 60.9598 cm^3
• Polarizability: 20.473635 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%