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

• ChemBase ID: 234448
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1n(c(cc1C1CCCC1)N)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)C1CCCC1
• InChI: InChI=1S/C14H17N3/c15-14-10-13(11-6-4-5-7-11)16-17(14)12-8-2-1-3-9-12/h1-3,8-11H,4-7,15H2
• InChIKey: CYEJSDIIYMALPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270010
• PubChem SID: 164290358
• PubChem CID: 2103131

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1132035
• LogD (pH = 7.4): 3.1196504
• Log P: 3.119733
• Molar Refractivity: 69.5661 cm^3
• Polarizability: 26.964567 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 3.243

Product Information

• Purity: 95%