2-[(4-bromo-1H-pyrazol-1-yl)methyl]-1-(difluoromethyl)-1H-imidazole

• ChemBase ID: 275086
• Molecular Formular: C8H7BrF2N4
• Molecular Mass: 277.0687864
• Monoisotopic Mass: 275.98221468
• SMILES: n1(c(Cn2ncc(c2)Br)ncc1)C(F)F
• Canonical SMILES: Brc1cnn(c1)Cc1nccn1C(F)F
• InChI: InChI=1S/C8H7BrF2N4/c9-6-3-13-14(4-6)5-7-12-1-2-15(7)8(10)11/h1-4,8H,5H2
• InChIKey: ZRNPHAWYKFIYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromo-1H-pyrazol-1-yl)methyl]-1-(difluoromethyl)-1H-imidazole
• IUPAC Traditional name: 2-[(4-bromopyrazol-1-yl)methyl]-1-(difluoromethyl)imidazole
• Synonyms: 2-[(4-bromo-1H-pyrazol-1-yl)methyl]-1-(difluoromethyl)-1H-imidazole

Database IDs

• MDL Number: MFCD12780059
• PubChem SID: 164330996
• PubChem CID: 53534840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4879314
• LogD (pH = 7.4): 1.9842892
• Log P: 1.9994624
• Molar Refractivity: 64.3842 cm^3
• Polarizability: 19.873953 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.312

Product Information

• Purity: 95%