ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate

C25H19F3N4O4 — CID 2767890

IUPACethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O4/c1-2-36-24(35)17-15-29-32(16-9-4-3-5-10-16)23(17)31-14-8-13-20(31)21(33)22(34)30-19-12-7-6-11-18(19)25(26,27)28/h3-15H,2H2,1H3,(H,30,34)
InChIKeyRAWDIRKPUCYRKH-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.68
Rot. Bonds7

About ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate

ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (PubChem CID 2767890) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
PubChem CID2767890
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Nameethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N4O4/c1-2-36-24(35)17-15-29-32(16-9-4-3-5-10-16)23(17)31-14-8-13-20(31)21(33)22(34)30-19-12-7-6-11-18(19)25(26,27)28/h3-15H,2H2,1H3,(H,30,34)
InChIKeyRAWDIRKPUCYRKH-UHFFFAOYSA-N
XLogP4.68
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969301
methyl 5-(2-formyl-1H-pyrrol-1-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 4201600
ethyl 5-{2-[2-(diethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767880
ethyl 5-{2-[2-(4-fluoroanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767887
ethyl 5-[2-(2-anilino-2-oxoacetyl)-1H-pyrrol-1-yl]-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767888
ethyl 5-{2-[2-(4-methoxyanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767889
Ethyl 3-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]benzoate
CID 16012238
N-(3-acetylphenyl)-1-(3-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16025104
Ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate
CID 2815825
ethyl 5-{2-[2-(dimethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767884
N-(3-acetylphenyl)-1-(4-fluorophenyl)-3-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16021981
Methyl 2-[[1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carbonyl]amino]benzoate
CID 16021971

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (CID 2767890) is ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is RAWDIRKPUCYRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c1-2-36-24(35)17-15-29-32(16-9-4-3-5-10-16)23(17)31-14-8-13-20(31)21(33)22(34)30-19-12-7-6-11-18(19)25(26,27)28/h3-15H,2H2,1H3,(H,30,34).
What are the key properties of ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 496.45 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2767890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).