5-(2,5-dichlorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 267594
• Molecular Formular: C9H7Cl2N3
• Molecular Mass: 228.07798
• Monoisotopic Mass: 227.0017026
• SMILES: c1(cc(n[nH]1)N)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1[nH]nc(c1)N)Cl
• InChI: InChI=1S/C9H7Cl2N3/c10-5-1-2-7(11)6(3-5)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)
• InChIKey: ZMINMHLNNRABKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dichlorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(2,5-dichlorophenyl)-1H-pyrazol-3-amine
• Synonyms: 5-(2,5-dichlorophenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD02664283
• PubChem SID: 164323504
• PubChem CID: 4555797

CALCULATED PROPERTIES

• Acid pKa: 14.967721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8125932
• LogD (pH = 7.4): 2.818205
• Log P: 2.8182771
• Molar Refractivity: 59.3826 cm^3
• Polarizability: 22.9516 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 3.183

Product Information

• Purity: 95%