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

• ChemBase ID: 247311
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(nc(cc1C)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(cc1C)N
• InChI: InChI=1S/C10H10ClN3/c1-7-6-10(12)13-14(7)9-4-2-8(11)3-5-9/h2-6H,1H3,(H2,12,13)
• InChIKey: MXMIJABWYVYHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11878531
• PubChem SID: 164303221
• PubChem CID: 56973841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.620801
• LogD (pH = 7.4): 2.628108
• Log P: 2.628202
• Molar Refractivity: 59.3881 cm^3
• Polarizability: 22.14695 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.479

Product Information

• Purity: 95%