1-(3-chloropropyl)-1H-pyrazole

• ChemBase ID: 258151
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1n(ccc1)CCCCl
• Canonical SMILES: ClCCCn1cccn1
• InChI: InChI=1S/C6H9ClN2/c7-3-1-5-9-6-2-4-8-9/h2,4,6H,1,3,5H2
• InChIKey: CJBKSGFNWDNDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)-1H-pyrazole
• IUPAC Traditional name: 1-(3-chloropropyl)pyrazole
• Synonyms: 1-(3-chloropropyl)-1H-pyrazole

Database IDs

• CAS Number: 405939-73-3
• MDL Number: MFCD09730264
• PubChem SID: 164314061
• PubChem CID: 15040020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1254194
• LogD (pH = 7.4): 1.1255537
• Log P: 1.1255555
• Molar Refractivity: 49.1701 cm^3
• Polarizability: 14.419525 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%