4-chloro-1-ethyl-1H-pyrazole

• ChemBase ID: 33680
• Molecular Formular: C5H7ClN2
• Molecular Mass: 130.57548
• Monoisotopic Mass: 130.02977591
• SMILES: n1n(cc(c1)Cl)CC
• Canonical SMILES: CCn1cc(cn1)Cl
• InChI: InChI=1S/C5H7ClN2/c1-2-8-4-5(6)3-7-8/h3-4H,2H2,1H3
• InChIKey: UKWSJLUHXRFELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-ethyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1-ethylpyrazole
• Synonyms: 4-Chloro-1-ethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD12026905
• PubChem SID: 160996987
• PubChem CID: 18722228

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3619435
• LogD (pH = 7.4): 1.3619583
• Log P: 1.3619585
• Molar Refractivity: 44.5148 cm^3
• Polarizability: 12.666045 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false