3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 30804
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: c1(c(n[nH]c1N)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(c1C)N
• InChI: InChI=1S/C10H10ClN3/c1-6-9(13-14-10(6)12)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)
• InChIKey: CFRKMAJPPYXCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-methyl-2H-pyrazol-3-amine
• Synonyms: 5-(4-Chloro-phenyl)-4-methyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD10478954
• PubChem SID: 160994111
• PubChem CID: 24219857

CALCULATED PROPERTIES

• Acid pKa: 15.541175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6815217
• LogD (pH = 7.4): 2.68825
• Log P: 2.6883366
• Molar Refractivity: 58.3093 cm^3
• Polarizability: 22.844606 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false