N-(3-bromopropyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 803983
• Molecular Formular: C8H9BrF3N3O
• Molecular Mass: 300.0757696
• Monoisotopic Mass: 298.98810858
• SMILES: [nH]1nc(cc1C(=O)NCCCBr)C(F)(F)F
• Canonical SMILES: BrCCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C8H9BrF3N3O/c9-2-1-3-13-7(16)5-4-6(15-14-5)8(10,11)12/h4H,1-3H2,(H,13,16)(H,14,15)
• InChIKey: FHJHEWZNBQVRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromopropyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(3-bromopropyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(3-BROMOPROPYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE

Database IDs

• CAS Number: 877402-84-1

CALCULATED PROPERTIES

• Acid pKa: 8.3693905
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4448187
• LogD (pH = 7.4): 1.4022624
• Log P: 1.4453909
• Molar Refractivity: 56.3919 cm^3
• Polarizability: 20.04193 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%