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

• ChemBase ID: 799535
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: [nH]1nc(c(c1)c1cc(ccc1)Cl)C
• Canonical SMILES: Clc1cccc(c1)c1c[nH]nc1C
• InChI: InChI=1S/C10H9ClN2/c1-7-10(6-12-13-7)8-3-2-4-9(11)5-8/h2-6H,1H3,(H,12,13)
• InChIKey: RCIAVYYXKNBXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667400-41-1

CALCULATED PROPERTIES

• Acid pKa: 15.331423
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.65929
• LogD (pH = 7.4): 2.6600602
• Log P: 2.66007
• Molar Refractivity: 54.2779 cm^3
• Polarizability: 21.717796 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%