[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methanol

• ChemBase ID: 101424
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(ccn1C)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C11H12N2O/c1-13-6-5-11(12-13)10-4-2-3-9(7-10)8-14/h2-7,14H,8H2,1H3
• InChIKey: IFFXGZCJGGVFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1-methyl-1H-pyrazol-3-yl)phenyl]methanol
• IUPAC Traditional name: [3-(1-methylpyrazol-3-yl)phenyl]methanol
• Synonyms: [3-(1-methyl-1H-pyrazol-3-yl)phenyl]methanol

Database IDs

• CAS Number: 910037-09-1
• MDL Number: MFCD09065007
• PubChem SID: 162087558
• PubChem CID: 24229630

CALCULATED PROPERTIES

• Acid pKa: 14.895096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.666707
• LogD (pH = 7.4): 1.6668302
• Log P: 1.6668319
• Molar Refractivity: 66.5415 cm^3
• Polarizability: 22.326965 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%