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

• ChemBase ID: 30542
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: c1(cc([nH]n1)N)c1c(cc(cc1)C)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-7-3-4-9(8(2)5-7)10-6-11(12)14-13-10;/h3-6H,1-2H3,(H3,12,13,14);1H
• InChIKey: ILXIWXFGCGPDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05256458
• PubChem SID: 160993849
• PubChem CID: 16495436

CALCULATED PROPERTIES

• Acid pKa: 14.340242
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.592337
• LogD (pH = 7.4): 2.5976453
• Log P: 2.5977132
• Molar Refractivity: 58.5457 cm^3
• Polarizability: 22.791798 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