4-(chloromethyl)-1-ethyl-1H-pyrazole hydrochloride

• ChemBase ID: 55755
• Molecular Formular: C6H10Cl2N2
• Molecular Mass: 181.063
• Monoisotopic Mass: 180.02210369
• SMILES: n1(cc(cn1)CCl)CC.Cl
• Canonical SMILES: ClCc1cnn(c1)CC.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c1-2-9-5-6(3-7)4-8-9;/h4-5H,2-3H2,1H3;1H
• InChIKey: YIGCJROZILJOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-ethyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1-ethylpyrazole hydrochloride
• Synonyms: 4-(Chloromethyl)-1-ethyl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD19104828
• PubChem SID: 162060518
• PubChem CID: 23076562

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3450806
• LogD (pH = 7.4): 1.345155
• Log P: 1.345156
• Molar Refractivity: 49.5769 cm^3
• Polarizability: 14.41688 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false