[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate

C24H17Cl3N4O3 — CID 4238806

IUPAC[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
SMILESCC(OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C24H17Cl3N4O3/c1-14(23(32)29-22-19(26)10-16(25)11-20(22)27)34-24(33)18-13-31(17-7-3-2-4-8-17)30-21(18)15-6-5-9-28-12-15/h2-14H,1H3,(H,29,32)
InChIKeyOANYHALANPEUDT-UHFFFAOYSA-N
MW515.78 g/mol
LogP6.08
Rot. Bonds6

About [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate

[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 4238806) has the molecular formula C24H17Cl3N4O3 and a molecular weight of 515.78 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID4238806
Molecular FormulaC24H17Cl3N4O3
Molecular Weight515.78 g/mol
Exact Mass514.04
IUPAC Name[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
SMILESCC(OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C24H17Cl3N4O3/c1-14(23(32)29-22-19(26)10-16(25)11-20(22)27)34-24(33)18-13-31(17-7-3-2-4-8-17)30-21(18)15-6-5-9-28-12-15/h2-14H,1H3,(H,29,32)
InChIKeyOANYHALANPEUDT-UHFFFAOYSA-N
XLogP6.08
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 5021411
[(2R)-1-oxo-1-phenylpropan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 2440747
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 16531009
1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 883433
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 26057235
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842147
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 16531032
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7797906
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580677
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 4668868
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylate
CID 51925163
N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9300157

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate (CID 4238806) is [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate is CC(OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is OANYHALANPEUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N4O3/c1-14(23(32)29-22-19(26)10-16(25)11-20(22)27)34-24(33)18-13-31(17-7-3-2-4-8-17)30-21(18)15-6-5-9-28-12-15/h2-14H,1H3,(H,29,32).
What are the key properties of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate?
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 515.78 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 4238806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).