4-(2-chloroethyl)-1H-pyrazole hydrochloride

• ChemBase ID: 143932
• Molecular Formular: C5H8Cl2N2
• Molecular Mass: 167.03642
• Monoisotopic Mass: 166.00645363
• SMILES: c1c(cn[nH]1)CCCl.Cl
• Canonical SMILES: ClCCc1c[nH]nc1.Cl
• InChI: InChI=1S/C5H7ClN2.ClH/c6-2-1-5-3-7-8-4-5;/h3-4H,1-2H2,(H,7,8);1H
• InChIKey: PDBAJMNLLXCMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-(2-chloroethyl)-1H-pyrazole hydrochloride
• Synonyms: 4-(2-Chloroethyl)-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD07778415
• PubChem SID: 162238149
• PubChem CID: 19068893

CALCULATED PROPERTIES

• Acid pKa: 15.509126
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1531686
• LogD (pH = 7.4): 1.153331
• Log P: 1.1533331
• Molar Refractivity: 34.3673 cm^3
• Polarizability: 12.592501 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C5H8Cl2N2

DETAILS

Sigma Aldrich - CBR00809

Other Notes
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Legal Information
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