4-methyl-1-phenyl-1H-pyrazol-3-amine

• ChemBase ID: 271230
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1n(cc(c1N)C)c1ccccc1
• Canonical SMILES: Cc1cn(nc1N)c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-8-7-13(12-10(8)11)9-5-3-2-4-6-9/h2-7H,1H3,(H2,11,12)
• InChIKey: VKJMGEGMWDCHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-phenyl-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-methyl-1-phenylpyrazol-3-amine
• Synonyms: 4-methyl-1-phenyl-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD16845430
• PubChem SID: 164327140
• PubChem CID: 12847947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3354862
• LogD (pH = 7.4): 2.3379853
• Log P: 2.3380172
• Molar Refractivity: 54.4748 cm^3
• Polarizability: 20.31834 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%