4-bromo-1-ethyl-1H-pyrazole

• ChemBase ID: 31997
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1n(cc(c1)Br)CC
• Canonical SMILES: CCn1cc(cn1)Br
• InChI: InChI=1S/C5H7BrN2/c1-2-8-4-5(6)3-7-8/h3-4H,2H2,1H3
• InChIKey: IPMSARLBJARXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-ethyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-ethylpyrazole
• Synonyms: 4-Bromo-1-ethyl-1H-pyrazole

Database IDs

• CAS Number: 71229-85-1
• MDL Number: MFCD08235252
• PubChem SID: 160995304
• PubChem CID: 12565201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5266428
• LogD (pH = 7.4): 1.5266662
• Log P: 1.5266664
• Molar Refractivity: 47.3328 cm^3
• Polarizability: 13.660758 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false