2-(4-bromo-1H-pyrazol-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 272561
• Molecular Formular: C7H10BrN3O
• Molecular Mass: 232.0778
• Monoisotopic Mass: 231.00072396
• SMILES: n1(ncc(c1)Br)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)Cn1ncc(c1)Br)C
• InChI: InChI=1S/C7H10BrN3O/c1-10(2)7(12)5-11-4-6(8)3-9-11/h3-4H,5H2,1-2H3
• InChIKey: YFVQBJPNNRSACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-(4-bromo-1H-pyrazol-1-yl)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD12776762
• PubChem SID: 164328471
• PubChem CID: 50988940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28823197
• LogD (pH = 7.4): 0.28825107
• Log P: 0.2882513
• Molar Refractivity: 60.2844 cm^3
• Polarizability: 18.690805 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%