3-(2,4-dichlorophenyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 31138
• Molecular Formular: C9H8Cl3N3
• Molecular Mass: 264.53892
• Monoisotopic Mass: 262.97838031
• SMILES: c1(cc([nH]n1)N)c1c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C9H7Cl2N3.ClH/c10-5-1-2-6(7(11)3-5)8-4-9(12)14-13-8;/h1-4H,(H3,12,13,14);1H
• InChIKey: MQMCCXUXDUXKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 5-(2,4-Dichloro-phenyl)-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD06653176
• PubChem SID: 160994445
• PubChem CID: 16495452

CALCULATED PROPERTIES

• Acid pKa: 14.104899
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7761736
• LogD (pH = 7.4): 2.7789247
• Log P: 2.77896
• Molar Refractivity: 58.0729 cm^3
• Polarizability: 22.971306 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false