1-(5-chloropentyl)-1H-pyrazole hydrochloride

• ChemBase ID: 269434
• Molecular Formular: C8H14Cl2N2
• Molecular Mass: 209.11616
• Monoisotopic Mass: 208.05340382
• SMILES: n1n(ccc1)CCCCCCl.Cl
• Canonical SMILES: ClCCCCCn1cccn1.Cl
• InChI: InChI=1S/C8H13ClN2.ClH/c9-5-2-1-3-7-11-8-4-6-10-11;/h4,6,8H,1-3,5,7H2;1H
• InChIKey: ZTCUERRKWFCQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropentyl)-1H-pyrazole hydrochloride
• IUPAC Traditional name: 1-(5-chloropentyl)pyrazole hydrochloride
• Synonyms: 1-(5-chloropentyl)-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD16817577
• PubChem SID: 164325344
• PubChem CID: 50988464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0873506
• LogD (pH = 7.4): 2.087485
• Log P: 2.0874867
• Molar Refractivity: 58.4157 cm^3
• Polarizability: 18.086924 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%