3-(chloromethyl)-1-cyclopentyl-1H-pyrazole

• ChemBase ID: 278465
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: n1n(ccc1CCl)C1CCCC1
• Canonical SMILES: ClCc1ccn(n1)C1CCCC1
• InChI: InChI=1S/C9H13ClN2/c10-7-8-5-6-12(11-8)9-3-1-2-4-9/h5-6,9H,1-4,7H2
• InChIKey: AVXQYBVQSTYEEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-cyclopentyl-1H-pyrazole
• IUPAC Traditional name: 3-(chloromethyl)-1-cyclopentylpyrazole
• Synonyms: 3-(chloromethyl)-1-cyclopentyl-1H-pyrazole

Database IDs

• MDL Number: MFCD18262439
• PubChem SID: 164334375
• PubChem CID: 50896697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4244852
• LogD (pH = 7.4): 2.4245212
• Log P: 2.4245217
• Molar Refractivity: 60.7193 cm^3
• Polarizability: 19.200903 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%