2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

C13H11F3N4O2 — CID 931448

IUPAC2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)10-4-2-1-3-8(10)7-17-19-11(21)5-9-6-12(22)20-18-9/h1-4,6-7H,5H2,(H,19,21)(H2,18,20,22)
InChIKeyVLHZDCHLUZSHPJ-UHFFFAOYSA-N
MW312.25 g/mol
LogP1.41
Rot. Bonds4

About 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 931448) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID931448
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(Cc1cc(=O)[nH][nH]1)NN=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N4O2/c14-13(15,16)10-4-2-1-3-8(10)7-17-19-11(21)5-9-6-12(22)20-18-9/h1-4,6-7H,5H2,(H,19,21)(H2,18,20,22)
InChIKeyVLHZDCHLUZSHPJ-UHFFFAOYSA-N
XLogP1.41
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6870053
2-(5-keto-3-pyrazolin-3-yl)-N-[[(E)-2-methyl-3-phenyl-prop-2-enylidene]amino]acetamide
CID 6865615
2-(5-hydroxy-1H-pyrazol-3-yl)-N'-[(1E)-1-naphthylmethylene]acetohydrazide
CID 45105902
N-[[(Z)-2-chloro-3-phenyl-prop-2-enylidene]amino]-2-(5-keto-3-pyrazolin-3-yl)acetamide
CID 6864559
N-(1-naphthalenylmethylideneamino)-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 3433687
6-oxo-N'-[2-(trifluoromethyl)benzylidene]-1,6-dihydro-3-pyridazinecarbohydrazide
CID 5345784
2-(3-hydroxy-1H-pyrazol-5-yl)-N'-{(E)-[2-(trifluoromethyl)phenyl]methylidene}acetohydrazide
CID 6863085
N'-(4-F-Benzylidene)-2-(5-ME-3-oxo-2,3-dihydro-1H-pyrazol-4-YL)acetohydrazide
CID 6882186
5-(2-trifluoromethyl-benzyl)-2H-pyridazin-3-one
CID 66875357
6-oxo-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1H-pyridazine-3-carboxamide
CID 877787
N-[(2-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 1544332
N-[(4-fluorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 1544339

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 931448) is 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(Cc1cc(=O)[nH][nH]1)NN=Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is VLHZDCHLUZSHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c14-13(15,16)10-4-2-1-3-8(10)7-17-19-11(21)5-9-6-12(22)20-18-9/h1-4,6-7H,5H2,(H,19,21)(H2,18,20,22).
What are the key properties of 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 312.25 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1,2-dihydropyrazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 931448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).