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

• ChemBase ID: 17919
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: c1(n2c(cc(n2)C)N)cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)n1nc(cc1N)C
• InChI: InChI=1S/C10H10ClN3/c1-7-5-10(12)14(13-7)9-4-2-3-8(11)6-9/h2-6H,12H2,1H3
• InChIKey: YQXLXMSDCGPOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40401-41-0
• MDL Number: MFCD00053364
• PubChem SID: 160981226
• PubChem CID: 1810630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0430562
• LogD (pH = 7.4): 2.0546937
• Log P: 2.0548441
• Molar Refractivity: 57.7697 cm^3
• Polarizability: 22.162561 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.592

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%