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

• ChemBase ID: 31365
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: c1(c([nH]nc1C)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1c(N)[nH]nc1C
• InChI: InChI=1S/C10H10ClN3/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)
• InChIKey: PIYGPVNFVWLQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 214416-39-4
• MDL Number: MFCD00737209; MFCD16307133
• PubChem SID: 160994672
• PubChem CID: 575802

CALCULATED PROPERTIES

• Acid pKa: 14.852399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9006152
• LogD (pH = 7.4): 1.9201798
• Log P: 1.9204351
• Molar Refractivity: 58.2316 cm^3
• Polarizability: 22.840353 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.042

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%