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

• ChemBase ID: 35329
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(cc(n1)C)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C11H13N3/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3
• InChIKey: WQUNBEPKWJLYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62535-60-8
• MDL Number: MFCD00020725
• PubChem SID: 160998636
• PubChem CID: 112855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9524198
• LogD (pH = 7.4): 1.9640703
• Log P: 1.9642209
• Molar Refractivity: 58.0061 cm^3
• Polarizability: 22.08398 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Partition Coefficient: 1.864
• Hydrophobicity(logP): 2.18

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%