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

• ChemBase ID: 143861
• Molecular Formular: C6H10Cl2N2
• Molecular Mass: 181.063
• Monoisotopic Mass: 180.02210369
• SMILES: c1cnn(c1)CCCCl.Cl
• Canonical SMILES: ClCCCn1cccn1.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c7-3-1-5-9-6-2-4-8-9;/h2,4,6H,1,3,5H2;1H
• InChIKey: INPITCVCAOUVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071222
• PubChem SID: 162238078
• PubChem CID: 53398889

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

Product Information

• Empirical Formula (Hill Notation): C6H10Cl2N2

DETAILS

Sigma Aldrich - CBR00878

Other Notes
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Legal Information
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