2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone

C12H10F3N3O4 — CID 4206761

IUPAC2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone
SMILESC=C1CC(O)(c2cccc([N+](=O)[O-])c2)N(C(=O)C(F)(F)F)N1
InChIInChI=1S/C12H10F3N3O4/c1-7-6-11(20,17(16-7)10(19)12(13,14)15)8-3-2-4-9(5-8)18(21)22/h2-5,16,20H,1,6H2
InChIKeyCBBXRVMCTSBBBY-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.55
Rot. Bonds2

About 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone

2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone (PubChem CID 4206761) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone
PubChem CID4206761
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone
SMILESC=C1CC(O)(c2cccc([N+](=O)[O-])c2)N(C(=O)C(F)(F)F)N1
InChIInChI=1S/C12H10F3N3O4/c1-7-6-11(20,17(16-7)10(19)12(13,14)15)8-3-2-4-9(5-8)18(21)22/h2-5,16,20H,1,6H2
InChIKeyCBBXRVMCTSBBBY-UHFFFAOYSA-N
XLogP1.55
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(3-nitrophenyl)methanone
CID 5084478
[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 1042037
[3-ethyl-3-hydroxy-5-(trifluoromethyl)-1H-pyrazol-2-yl]-(3-nitrophenyl)methanone
CID 4093533
(3-ethylidene-5-hydroxy-5-phenylpyrazolidin-1-yl)-(4-nitrophenyl)methanone
CID 5087255
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
3-methyl-3-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 43155325
2,2,2-trifluoro-1-(4-nitro-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-10-yl)ethanone
CID 86596189
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 59621128
(2S)-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 1420768
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744469

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone (CID 4206761) is 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone is C=C1CC(O)(c2cccc([N+](=O)[O-])c2)N(C(=O)C(F)(F)F)N1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone?
The InChIKey is CBBXRVMCTSBBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-7-6-11(20,17(16-7)10(19)12(13,14)15)8-3-2-4-9(5-8)18(21)22/h2-5,16,20H,1,6H2.
What are the key properties of 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone has a molecular weight of 317.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-hydroxy-3-methylidene-5-(3-nitrophenyl)pyrazolidin-1-yl]ethanone is sourced from PubChem (CID 4206761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).