1-(3-chloro-4-methylphenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 312088
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(c(cc(n1)C)N)c1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1cc(n(n1)c1ccc(c(c1)Cl)C)N
• InChI: InChI=1S/C11H12ClN3/c1-7-3-4-9(6-10(7)12)15-11(13)5-8(2)14-15/h3-6H,13H2,1-2H3
• InChIKey: RQSIXJBWUWRVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(3-chloro-4-methylphenyl)-5-methylpyrazol-3-amine
• Synonyms: 1-(3-chloro-4-methylphenyl)-3-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 866472-29-9
• MDL Number: MFCD06003083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5564778
• LogD (pH = 7.4): 2.5681152
• Log P: 2.5682657
• Molar Refractivity: 62.8109 cm^3
• Polarizability: 23.924664 Å^3
• Polar Surface Area: 43.84 Å^2