1-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-amine

• ChemBase ID: 247554
• Molecular Formular: C10H9Cl2N3
• Molecular Mass: 242.10456
• Monoisotopic Mass: 241.01735266
• SMILES: n1(nc(cc1C)N)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Nc1nn(c(c1)C)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H9Cl2N3/c1-6-4-10(13)14-15(6)7-2-3-8(11)9(12)5-7/h2-5H,1H3,(H2,13,14)
• InChIKey: USSHBVIHSHGDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14237201
• PubChem SID: 164303464
• PubChem CID: 42656761

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2248547
• LogD (pH = 7.4): 3.2321527
• Log P: 3.2322466
• Molar Refractivity: 64.1929 cm^3
• Polarizability: 24.06959 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.101

Product Information

• Purity: 95%