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

• ChemBase ID: 307409
• Molecular Formular: C6H9ClN2
• Molecular Mass: 144.60206
• Monoisotopic Mass: 144.04542598
• SMILES: n1n(cc(c1)CCl)CC
• Canonical SMILES: ClCc1cnn(c1)CC
• InChI: InChI=1S/C6H9ClN2/c1-2-9-5-6(3-7)4-8-9/h4-5H,2-3H2,1H3
• InChIKey: UEZPDVYHWFFVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 405103-61-9
• MDL Number: MFCD16860024

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