ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate

C20H15F4N3O3 — CID 31775289

IUPACethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C20H15F4N3O3/c1-2-30-19(29)12-3-7-14(8-4-12)26-18(28)16-11-25-27(17(16)20(22,23)24)15-9-5-13(21)6-10-15/h3-11H,2H2,1H3,(H,26,28)
InChIKeyIIAUTRNZBSHMRA-UHFFFAOYSA-N
MW421.35 g/mol
LogP4.46
Rot. Bonds5

About ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate

ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate (PubChem CID 31775289) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
PubChem CID31775289
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC Nameethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C20H15F4N3O3/c1-2-30-19(29)12-3-7-14(8-4-12)26-18(28)16-11-25-27(17(16)20(22,23)24)15-9-5-13(21)6-10-15/h3-11H,2H2,1H3,(H,26,28)
InChIKeyIIAUTRNZBSHMRA-UHFFFAOYSA-N
XLogP4.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
4-{[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 3239547
ethyl 4-({[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1287871
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 2360654
4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360683
Ethyl 4-[3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-amido]benzoate
CID 2369370
Ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
CID 5307715
[2-(4-Fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 7997180
2-((3,4-Dimethylphenyl)amino)-2-oxoethyl 4-(1H-pyrazol-1-yl)benzoate
CID 7997207
Methyl 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoate
CID 118725458

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate (CID 31775289) is ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
The InChIKey is IIAUTRNZBSHMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3/c1-2-30-19(29)12-3-7-14(8-4-12)26-18(28)16-11-25-27(17(16)20(22,23)24)15-9-5-13(21)6-10-15/h3-11H,2H2,1H3,(H,26,28).
What are the key properties of ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate has a molecular weight of 421.35 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 31775289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).