4-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-ol

• ChemBase ID: 60851
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: c1(c([nH]nc1C)O)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cc1c(O)[nH]nc1C
• InChI: InChI=1S/C11H11ClN2O/c1-7-9(11(15)14-13-7)6-8-4-2-3-5-10(8)12/h2-5H,6H2,1H3,(H2,13,14,15)
• InChIKey: NQBOAVPXKDMZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-5-methyl-2H-pyrazol-3-ol
• Synonyms: 4-(2-Chlorobenzyl)-3-methyl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD19103543
• PubChem SID: 162026592
• PubChem CID: 56760839

CALCULATED PROPERTIES

• Acid pKa: 3.8917537
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4519658
• LogD (pH = 7.4): 1.0044328
• Log P: 2.5137894
• Molar Refractivity: 60.1131 cm^3
• Polarizability: 22.737461 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false