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

• ChemBase ID: 247297
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nc(cc1C)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1C)N
• InChI: InChI=1S/C11H13N3/c1-8-3-5-10(6-4-8)14-9(2)7-11(12)13-14/h3-7H,1-2H3,(H2,12,13)
• InChIKey: RCTWHQCHWFMGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-methylphenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-methyl-1-(4-methylphenyl)pyrazol-3-amine
• Synonyms: 5-methyl-1-(4-methylphenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD11878529
• PubChem SID: 164303207
• PubChem CID: 62679229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5301776
• LogD (pH = 7.4): 2.5374846
• Log P: 2.5375786
• Molar Refractivity: 59.6245 cm^3
• Polarizability: 22.080515 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%