[2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C21H18F3N3O4 — CID 4856886

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)c1C
InChIInChI=1S/C21H18F3N3O4/c1-12-6-5-8-15(13(12)2)25-18(29)11-31-20(30)19-17(28)10-27(26-19)16-9-4-3-7-14(16)21(22,23)24/h3-10,28H,11H2,1-2H3,(H,25,29)
InChIKeySCMWXWAAFWUNHF-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.01
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

[2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 4856886) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID4856886
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)c1C
InChIInChI=1S/C21H18F3N3O4/c1-12-6-5-8-15(13(12)2)25-18(29)11-31-20(30)19-17(28)10-27(26-19)16-9-4-3-7-14(16)21(22,23)24/h3-10,28H,11H2,1-2H3,(H,25,29)
InChIKeySCMWXWAAFWUNHF-UHFFFAOYSA-N
XLogP4.01
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 4856886) is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is Cc1cccc(NC(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is SCMWXWAAFWUNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-12-6-5-8-15(13(12)2)25-18(29)11-31-20(30)19-17(28)10-27(26-19)16-9-4-3-7-14(16)21(22,23)24/h3-10,28H,11H2,1-2H3,(H,25,29).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 433.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 4856886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).