3-(2-chlorophenyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 30547
• Molecular Formular: C9H9Cl2N3
• Molecular Mass: 230.09386
• Monoisotopic Mass: 229.01735266
• SMILES: c1(cc([nH]n1)N)c1c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C9H8ClN3.ClH/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8;/h1-5H,(H3,11,12,13);1H
• InChIKey: LOAUCNPHTUNVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(2-chlorophenyl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 5-(2-Chloro-phenyl)-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11506469
• PubChem SID: 160993854
• PubChem CID: 16495336

CALCULATED PROPERTIES

• Acid pKa: 14.105499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1721253
• LogD (pH = 7.4): 2.1748798
• Log P: 2.1749153
• Molar Refractivity: 53.2681 cm^3
• Polarizability: 21.093472 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