[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C21H18F3N3O3 — CID 4853980

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O3/c1-13-19(14(2)27(26-13)15-8-4-3-5-9-15)20(29)30-12-18(28)25-17-11-7-6-10-16(17)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyJDUALTFTGZAOES-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.30
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4853980) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID4853980
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H18F3N3O3/c1-13-19(14(2)27(26-13)15-8-4-3-5-9-15)20(29)30-12-18(28)25-17-11-7-6-10-16(17)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyJDUALTFTGZAOES-UHFFFAOYSA-N
XLogP4.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 4853980) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is JDUALTFTGZAOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-13-19(14(2)27(26-13)15-8-4-3-5-9-15)20(29)30-12-18(28)25-17-11-7-6-10-16(17)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 417.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4853980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).