3-(4-bromo-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 57815
• Molecular Formular: C6H8BrN3O
• Molecular Mass: 218.05122
• Monoisotopic Mass: 216.98507389
• SMILES: n1(cc(cn1)Br)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(cn1)Br
• InChI: InChI=1S/C6H8BrN3O/c7-5-3-9-10(4-5)2-1-6(8)11/h3-4H,1-2H2,(H2,8,11)
• InChIKey: FOMDURNFVFITBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: 3-(4-bromopyrazol-1-yl)propanamide
• Synonyms: 3-(4-Bromo-1H-pyrazol-1-yl)propanamide

Database IDs

• CAS Number: 1177349-02-8
• MDL Number: MFCD12030835
• PubChem SID: 162062578
• PubChem CID: 45791238

CALCULATED PROPERTIES

• Acid pKa: 14.652503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.077888675
• LogD (pH = 7.4): 0.07791166
• Log P: 0.07791193
• Molar Refractivity: 55.1904 cm^3
• Polarizability: 16.897882 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false