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

• ChemBase ID: 254857
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(ncc(c1)CO)Cc1ccccc1
• Canonical SMILES: OCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C11H12N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8,14H,7,9H2
• InChIKey: HJPOQNKXQHXEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (1-benzylpyrazol-4-yl)methanol
• Synonyms: (1-benzyl-1H-pyrazol-4-yl)methanol

Database IDs

• CAS Number: 70817-17-3
• MDL Number: MFCD08443061
• PubChem SID: 164310767
• PubChem CID: 16769828

CALCULATED PROPERTIES

• Acid pKa: 14.609861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3581735
• LogD (pH = 7.4): 1.3582284
• Log P: 1.3582293
• Molar Refractivity: 66.3899 cm^3
• Polarizability: 20.943893 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.987

Product Information

• Purity: 95%