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

• ChemBase ID: 268746
• Molecular Formular: C9H7Cl2N3
• Molecular Mass: 228.07798
• Monoisotopic Mass: 227.0017026
• SMILES: c1(cc(n[nH]1)N)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Nc1n[nH]c(c1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H7Cl2N3/c10-6-3-1-2-5(9(6)11)7-4-8(12)14-13-7/h1-4H,(H3,12,13,14)
• InChIKey: NKAJWUSKKGOBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09928018
• PubChem SID: 164324656
• PubChem CID: 24689881

CALCULATED PROPERTIES

• Acid pKa: 14.973428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.81254
• LogD (pH = 7.4): 2.8182044
• Log P: 2.8182771
• Molar Refractivity: 59.3826 cm^3
• Polarizability: 22.983955 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 3.063

Product Information

• Purity: 95%