4-methyl-3-(4-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 30175
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c(n[nH]c1N)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1C)N
• InChI: InChI=1S/C11H13N3/c1-7-3-5-9(6-4-7)10-8(2)11(12)14-13-10/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: AWVHCNIBUDYGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11048490
• PubChem SID: 160993482
• PubChem CID: 25317790

CALCULATED PROPERTIES

• Acid pKa: 15.576394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.590471
• LogD (pH = 7.4): 2.5976214
• Log P: 2.5977132
• Molar Refractivity: 58.5457 cm^3
• Polarizability: 22.79234 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