1-(2-methylpropyl)-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 274378
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(nc(cc1N)c1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1nc(cc1N)c1ccccc1)C
• InChI: InChI=1S/C13H17N3/c1-10(2)9-16-13(14)8-12(15-16)11-6-4-3-5-7-11/h3-8,10H,9,14H2,1-2H3
• InChIKey: ZCMPZMNLZSBROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(2-methylpropyl)-5-phenylpyrazol-3-amine
• Synonyms: 1-isobutyl-3-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD12168879
• PubChem SID: 164330288
• PubChem CID: 43381412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9355552
• LogD (pH = 7.4): 2.9388082
• Log P: 2.9388497
• Molar Refractivity: 77.4235 cm^3
• Polarizability: 26.565184 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.366

Product Information

• Purity: 95%