1-(2-chlorophenyl)-4-methyl-1H-pyrazol-3-amine

• ChemBase ID: 245943
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(nc(c(c1)C)N)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1cc(c(n1)N)C
• InChI: InChI=1S/C10H10ClN3/c1-7-6-14(13-10(7)12)9-5-3-2-4-8(9)11/h2-6H,1H3,(H2,12,13)
• InChIKey: ZWEIWDCOWUIHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-methyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-methylpyrazol-3-amine
• Synonyms: 1-(2-chlorophenyl)-4-methyl-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD16845455
• PubChem SID: 164301853
• PubChem CID: 62677362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9396229
• LogD (pH = 7.4): 2.9420311
• Log P: 2.942062
• Molar Refractivity: 59.2796 cm^3
• Polarizability: 22.173851 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%