3-cyclobutyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 242069
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1n(c(cc1C1CCC1)N)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)C1CCC1
• InChI: InChI=1S/C13H15N3/c14-13-9-12(10-5-4-6-10)15-16(13)11-7-2-1-3-8-11/h1-3,7-10H,4-6,14H2
• InChIKey: FFTUPFXYVRUGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11105318
• PubChem SID: 164297979
• PubChem CID: 43158960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6686351
• LogD (pH = 7.4): 2.6750817
• Log P: 2.6751645
• Molar Refractivity: 64.9651 cm^3
• Polarizability: 25.118446 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.684

Product Information

• Purity: 95%