3-(4-chlorophenyl)-4-methyl-1H-pyrazole

• ChemBase ID: 77605
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1c(c2ccc(cc2)Cl)c(c[nH]1)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1C
• InChI: InChI=1S/C10H9ClN2/c1-7-6-12-13-10(7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
• InChIKey: BYONPYLIDBGTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(4-chlorophenyl)-4-methyl-1H-pyrazole
• Synonyms: 3-(4-Chlorophenyl)-4-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD06808803
• PubChem SID: 162042477
• PubChem CID: 20370467

CALCULATED PROPERTIES

• Acid pKa: 16.137539
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4277956
• LogD (pH = 7.4): 3.4279695
• Log P: 3.4279716
• Molar Refractivity: 54.3556 cm^3
• Polarizability: 21.720465 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-156°C

Safety Information

• Storage Warning: Irritant