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

• ChemBase ID: 813248
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: Nc1n(nc(c1)c1cc(ccc1)Cl)C
• Canonical SMILES: Clc1cccc(c1)c1cc(n(n1)C)N
• InChI: InChI=1S/C10H10ClN3/c1-14-10(12)6-9(13-14)7-3-2-4-8(11)5-7/h2-6H,12H2,1H3
• InChIKey: CVGWCFFITRZPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3-chlorophenyl)-2-methylpyrazol-3-amine
• Synonyms: 5-(3-CHLORO-PHENYL)-2-METHYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 92406-44-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2953248
• LogD (pH = 7.4): 2.2985501
• Log P: 2.2985914
• Molar Refractivity: 68.4841 cm^3
• Polarizability: 22.840858 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%