2-[3,5-bis(difluoromethyl)-4-nitro-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 283844
• Molecular Formular: C7H5F4N3O4
• Molecular Mass: 271.1259128
• Monoisotopic Mass: 271.02161854
• SMILES: c1(c(nn(c1C(F)F)CC(=O)O)C(F)F)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cn1nc(c(c1C(F)F)[N+](=O)[O-])C(F)F
• InChI: InChI=1S/C7H5F4N3O4/c8-6(9)3-4(14(17)18)5(7(10)11)13(12-3)1-2(15)16/h6-7H,1H2,(H,15,16)
• InChIKey: IOSPMYFLEOGSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(difluoromethyl)-4-nitro-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3,5-bis(difluoromethyl)-4-nitropyrazol-1-yl]acetic acid
• Synonyms: 2-[3,5-bis(difluoromethyl)-4-nitro-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD09468201
• PubChem SID: 180669375
• PubChem CID: 25247452

CALCULATED PROPERTIES

• Acid pKa: 2.7903373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9750828
• LogD (pH = 7.4): -2.8205888
• Log P: 0.6742066
• Molar Refractivity: 58.0625 cm^3
• Polarizability: 16.984348 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.033

Product Information

• Purity: 95%