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

• ChemBase ID: 264271
• Molecular Formular: C13H12ClFN2
• Molecular Mass: 250.6991832
• Monoisotopic Mass: 250.06730429
• SMILES: n1(nc(c2c1CCC2)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1nn(c2c1CCC2)c1ccc(cc1)F
• InChI: InChI=1S/C13H12ClFN2/c14-8-12-11-2-1-3-13(11)17(16-12)10-6-4-9(15)5-7-10/h4-7H,1-3,8H2
• InChIKey: VUAAAHVQNVXCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13368206
• PubChem SID: 164320181
• PubChem CID: 47002186

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6422248
• LogD (pH = 7.4): 3.6422591
• Log P: 3.6422594
• Molar Refractivity: 66.8935 cm^3
• Polarizability: 25.36626 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.54

Product Information

• Purity: 95%