1-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-amine

• ChemBase ID: 247532
• Molecular Formular: C10H10ClN3
• Molecular Mass: 207.6595
• Monoisotopic Mass: 207.05632502
• SMILES: n1(nc(cc1C)N)c1c(Cl)cccc1
• Canonical SMILES: Nc1nn(c(c1)C)c1ccccc1Cl
• InChI: InChI=1S/C10H10ClN3/c1-7-6-10(12)13-14(7)9-5-3-2-4-8(9)11/h2-6H,1H3,(H2,12,13)
• InChIKey: UWTAAGCNRMXMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16845349
• PubChem SID: 164303442
• PubChem CID: 62679821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6210647
• LogD (pH = 7.4): 2.6281114
• Log P: 2.628202
• Molar Refractivity: 59.3881 cm^3
• Polarizability: 22.171946 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.479

Product Information

• Purity: 95%