1,4-dimethyl-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 306986
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(c(n(nc1c1ccccc1)C)N)C
• Canonical SMILES: Cn1nc(c(c1N)C)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-8-10(13-14(2)11(8)12)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
• InChIKey: BZJUAPFLXLAQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2,4-dimethyl-5-phenylpyrazol-3-amine
• Synonyms: 1,4-dimethyl-3-phenyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 30830-04-7
• MDL Number: MFCD06255251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2033348
• LogD (pH = 7.4): 2.2079093
• Log P: 2.207968
• Molar Refractivity: 68.7205 cm^3
• Polarizability: 22.790228 Å^3
• Polar Surface Area: 43.84 Å^2