[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C23H23Cl2N3O3 — CID 4853228

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c(C)c1
InChIInChI=1S/C23H23Cl2N3O3/c1-13-9-14(2)21(15(3)10-13)26-19(29)12-31-23(30)20-16(4)27-28(22(20)25)11-17-7-5-6-8-18(17)24/h5-10H,11-12H2,1-4H3,(H,26,29)
InChIKeyDGHDGBCWFQLYCZ-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.27
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 4853228) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID4853228
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c(C)c1
InChIInChI=1S/C23H23Cl2N3O3/c1-13-9-14(2)21(15(3)10-13)26-19(29)12-31-23(30)20-16(4)27-28(22(20)25)11-17-7-5-6-8-18(17)24/h5-10H,11-12H2,1-4H3,(H,26,29)
InChIKeyDGHDGBCWFQLYCZ-UHFFFAOYSA-N
XLogP5.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853237
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 36594051
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853229
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988148
[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4802418
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2478527
(2,4-dichlorophenyl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3389275
[2-(4-methoxyphenyl)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 42988978
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988159
[2-(2,6-diethylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978672

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 4853228) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is DGHDGBCWFQLYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-13-9-14(2)21(15(3)10-13)26-19(29)12-31-23(30)20-16(4)27-28(22(20)25)11-17-7-5-6-8-18(17)24/h5-10H,11-12H2,1-4H3,(H,26,29).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 460.36 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 4853228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).