5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

C11H8F3N3O3 — CID 54185346

IUPAC5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1CC(F)(F)F
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)6-16-10(18)5-9(15-16)7-2-1-3-8(4-7)17(19)20/h1-5,15H,6H2
InChIKeyPESHKLDGWINTMS-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.31
Rot. Bonds3

About 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one

5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (PubChem CID 54185346) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
PubChem CID54185346
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one
SMILESO=c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1CC(F)(F)F
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)6-16-10(18)5-9(15-16)7-2-1-3-8(4-7)17(19)20/h1-5,15H,6H2
InChIKeyPESHKLDGWINTMS-UHFFFAOYSA-N
XLogP2.31
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-nitrophenyl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515706
3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one
CID 82517149
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
2-[6-(3-nitrophenyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 82517135
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
5-(3-nitrophenyl)-2,3-diphenyl-1H-pyrrole
CID 102369150
3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192912
4-(3-nitrophenyl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 91926987
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one (CID 54185346) is 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is O=c1cc(-c2cccc([N+](=O)[O-])c2)[nH]n1CC(F)(F)F.
What is the InChIKey of 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
The InChIKey is PESHKLDGWINTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)6-16-10(18)5-9(15-16)7-2-1-3-8(4-7)17(19)20/h1-5,15H,6H2.
What are the key properties of 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one?
5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one has a molecular weight of 287.20 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-2-(2,2,2-trifluoroethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 54185346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).