1-(2,4-dichlorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 246622
• Molecular Formular: C9H7Cl2N3
• Molecular Mass: 228.07798
• Monoisotopic Mass: 227.0017026
• SMILES: n1(nc(cc1)N)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1ccc(n1)N
• InChI: InChI=1S/C9H7Cl2N3/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13-14/h1-5H,(H2,12,13)
• InChIKey: JMZWCUDIHPEHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)pyrazol-3-amine
• Synonyms: 1-(2,4-dichlorophenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD16845369
• PubChem SID: 164302532
• PubChem CID: 62678119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0303032
• LogD (pH = 7.4): 3.0326552
• Log P: 3.0326853
• Molar Refractivity: 59.0432 cm^3
• Polarizability: 22.297424 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%