[3-(1H-pyrazol-1-ylmethyl)phenyl]methanol

• ChemBase ID: 101375
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(nccc1)Cc1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C11H12N2O/c14-9-11-4-1-3-10(7-11)8-13-6-2-5-12-13/h1-7,14H,8-9H2
• InChIKey: MKWUOFLESOBOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78425-12-4
• MDL Number: MFCD08572163
• PubChem SID: 162087557
• PubChem CID: 16640563

CALCULATED PROPERTIES

• Acid pKa: 15.006994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.358106
• LogD (pH = 7.4): 1.3582276
• Log P: 1.3582293
• Molar Refractivity: 66.3899 cm^3
• Polarizability: 20.942986 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%