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

• ChemBase ID: 241439
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(ncc(c1C)N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1C)N
• InChI: InChI=1S/C10H10ClN3/c1-7-10(12)6-13-14(7)9-4-2-3-8(11)5-9/h2-6H,12H2,1H3
• InChIKey: GVOBTDZLOBTPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16042728
• PubChem SID: 164297349
• PubChem CID: 60867010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0337014
• LogD (pH = 7.4): 2.0337439
• Log P: 2.0337443
• Molar Refractivity: 59.0746 cm^3
• Polarizability: 22.166685 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.429

Product Information

• Purity: 95%