4-(4-methylphenyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 31571
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: c1(c([nH]nc1)N)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1N.Cl
• InChI: InChI=1S/C10H11N3.ClH/c1-7-2-4-8(5-3-7)9-6-12-13-10(9)11;/h2-6H,1H3,(H3,11,12,13);1H
• InChIKey: BGJNYTKFKKJGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 4-(4-methylphenyl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 4-p-Tolyl-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11506591
• PubChem SID: 160994878
• PubChem CID: 46736520

CALCULATED PROPERTIES

• Acid pKa: 14.120986
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6961398
• LogD (pH = 7.4): 1.6984125
• Log P: 1.6984416
• Molar Refractivity: 53.8765 cm^3
• Polarizability: 21.026533 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