2-phenyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-amine

• ChemBase ID: 116407
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1(c(c2c(n1)CCC2)N)c1ccccc1
• Canonical SMILES: Nc1n(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C12H13N3/c13-12-10-7-4-8-11(10)14-15(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,13H2
• InChIKey: VUBNLJXWVXGFSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-amine
• IUPAC Traditional name: 2-phenyl-4H,5H,6H-cyclopenta[c]pyrazol-3-amine
• Synonyms: 2-phenyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-amine

Database IDs

• CAS Number: 89399-92-8
• MDL Number: MFCD07339545
• PubChem SID: 162101784
• PubChem CID: 7130757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1933775
• LogD (pH = 7.4): 2.2009337
• Log P: 2.201031
• Molar Refractivity: 60.8308 cm^3
• Polarizability: 23.192541 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Partition Coefficient: 1.837
• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%; 95+%