2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid

C16H9F3N2O4S — CID 10199889

IUPAC2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid
SMILESO=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1sccc1C(=O)O
InChIInChI=1S/C16H9F3N2O4S/c17-16(18,19)8-2-1-3-9(6-8)21-14(23)11(13(22)20-21)7-12-10(15(24)25)4-5-26-12/h1-7H,(H,20,22)(H,24,25)/b11-7-
InChIKeyQGQTXDNUOODHGQ-XFFZJAGNSA-N
MW382.32 g/mol
LogP2.93
Rot. Bonds3

About 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid

2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid (PubChem CID 10199889) has the molecular formula C16H9F3N2O4S and a molecular weight of 382.32 g/mol. Its IUPAC name is 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid
PubChem CID10199889
Molecular FormulaC16H9F3N2O4S
Molecular Weight382.32 g/mol
Exact Mass382.02
IUPAC Name2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid
SMILESO=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1sccc1C(=O)O
InChIInChI=1S/C16H9F3N2O4S/c17-16(18,19)8-2-1-3-9(6-8)21-14(23)11(13(22)20-21)7-12-10(15(24)25)4-5-26-12/h1-7H,(H,20,22)(H,24,25)/b11-7-
InChIKeyQGQTXDNUOODHGQ-XFFZJAGNSA-N
XLogP2.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
CID 21216271
(5Z)-5-[(4-hydroxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 5498118
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098
2-hydroxy-5-[(E)-[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87307096
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
5-hydroxy-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 70267707
2-[5-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126256229
2-[5-[(E)-[1-(3-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1336054
5-ethenyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 141151685
2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
CID 107432176

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid (CID 10199889) is 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid is O=C1NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1sccc1C(=O)O.
What is the InChIKey of 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid?
The InChIKey is QGQTXDNUOODHGQ-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H9F3N2O4S/c17-16(18,19)8-2-1-3-9(6-8)21-14(23)11(13(22)20-21)7-12-10(15(24)25)4-5-26-12/h1-7H,(H,20,22)(H,24,25)/b11-7-.
What are the key properties of 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid?
2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid has a molecular weight of 382.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolidin-4-ylidene]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 10199889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).