{1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}methanol

• ChemBase ID: 278151
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: n1(nc(c(c1C)CO)C)Cc1ccc(Cl)cc1
• Canonical SMILES: OCc1c(C)nn(c1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H15ClN2O/c1-9-13(8-17)10(2)16(15-9)7-11-3-5-12(14)6-4-11/h3-6,17H,7-8H2,1-2H3
• InChIKey: PHSHLZZURPYWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}methanol
• IUPAC Traditional name: {1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}methanol
• Synonyms: {1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}methanol

Database IDs

• MDL Number: MFCD12103719
• PubChem SID: 164334061
• PubChem CID: 43647360

CALCULATED PROPERTIES

• Acid pKa: 14.621569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2917082
• LogD (pH = 7.4): 2.2931864
• Log P: 2.2932055
• Molar Refractivity: 80.9359 cm^3
• Polarizability: 26.33525 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%