3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 120705
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1(c(cc(n1)C)N)c1cc(ccc1)C.Cl
• Canonical SMILES: Cc1cccc(c1)n1nc(cc1N)C.Cl
• InChI: InChI=1S/C11H13N3.ClH/c1-8-4-3-5-10(6-8)14-11(12)7-9(2)13-14;/h3-7H,12H2,1-2H3;1H
• InChIKey: MEVVPJHQJKXQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-methyl-2-(3-methylphenyl)pyrazol-3-amine hydrochloride
• Synonyms: 3-methyl-1-(m-tolyl)-1H-pyrazol-5-amine hydrochloride; 3-methyl-1-(3-methylphenyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• CAS Number: 92721-83-0
• MDL Number: MFCD08447169
• PubChem SID: 162215058
• PubChem CID: 20847972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9524221
• LogD (pH = 7.4): 1.9640704
• Log P: 1.9642209
• Molar Refractivity: 58.0061 cm^3
• Polarizability: 22.085625 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%
• Salt Data: HCl