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

• ChemBase ID: 41201
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: c1(c[nH]nc1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1c[nH]nc1C
• InChI: InChI=1S/C10H9ClN2/c1-7-10(6-12-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)
• InChIKey: GIPOXCHFUQCEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667400-41-1
• MDL Number: MFCD00179386
• PubChem SID: 162045964
• PubChem CID: 2805462

CALCULATED PROPERTIES

• Acid pKa: 15.388237
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6592853
• LogD (pH = 7.4): 2.6600602
• Log P: 2.66007
• Molar Refractivity: 54.2779 cm^3
• Polarizability: 21.71699 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; 155-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%