3-(chloromethyl)-1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazole

• ChemBase ID: 264272
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: n1(nc(c2c1CCC2)CCl)c1ccccc1
• Canonical SMILES: ClCc1nn(c2c1CCC2)c1ccccc1
• InChI: InChI=1S/C13H13ClN2/c14-9-12-11-7-4-8-13(11)16(15-12)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
• InChIKey: JZQCNZOQBXKTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1-phenyl-4H,5H,6H-cyclopenta[c]pyrazole
• Synonyms: 3-(chloromethyl)-1-phenyl-1H,4H,5H,6H-cyclopenta[c]pyrazole

Database IDs

• MDL Number: MFCD14705595
• PubChem SID: 164320182
• PubChem CID: 14576151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.499523
• LogD (pH = 7.4): 3.499557
• Log P: 3.4995575
• Molar Refractivity: 66.6771 cm^3
• Polarizability: 25.69809 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.311

Product Information

• Purity: 95%