3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
Basic information
- CAS
219986-66-0- Standard SMILES
O=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1- InChIKey
KYOCIIJIVXLVDR-UHFFFAOYSA-N- Molecular formula
- C10H6F3N3O2
- Average molar mass
- 257.17 g/mol
- Monoisotopic mass
- 257.04121093
Names & identifiers
- Preferred name
- 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
- IUPAC
- 3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
- English name
- 1H-Pyrazole, 3-(4-nitrophenyl)-5-(trifluoromethyl)-
- Molecular formula
- C10H6F3N3O2
- Molecular weight
- 257.17
Names & synonyms
3-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazoleCHEMBL3543443-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole890602-69-41H-Pyrazole, 5-(4-nitrophenyl)-3-(trifluoromethyl)-SCHEMBL22353110KYOCIIJIVXLVDR-UHFFFAOYSA-NBDBM50139708SBB038142AKOS000268426AKOS002287632ST50115145
Show more names
1H-Pyrazole, 3-(4-nitrophenyl)-5-(trifluoromethyl)-
3-(4-Nitro-phenyl)-5-trifluoromethyl-1H-pyrazole
Database identifiers
- CAS
219986-66-0- PubChem CID
- 4739367
- ChEMBL
CHEMBL354344- EC Number
- 153-418-1
- Nikkaji
- J1.026.877J
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 155 · 155-156 °C(Solv: ethanol (64-17-5))
- Boiling point
- 418.4 · 418.4±45.0 °C(Predicted)
- Density
- 1.498 · 1.498±0.06 g/cm3(Predicted)
- pka
- 8.56 · 8.56±0.10(Predicted)
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Compound notes
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