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

• ChemBase ID: 252186
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nc(c(c1C)N)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1N)C)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-8-11(12)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,12H2,1-2H3
• InChIKey: FDTJXJNAWWVIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21683-30-7
• MDL Number: MFCD00233463
• PubChem SID: 164308096
• PubChem CID: 7037010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5606205
• LogD (pH = 7.4): 1.5610642
• Log P: 1.5610698
• Molar Refractivity: 58.8613 cm^3
• Polarizability: 22.087788 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.85

Product Information

• Purity: 95%