[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C20H15Cl2F2N3O3 — CID 36594051

IUPAC[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C20H15Cl2F2N3O3/c1-11-18(19(22)27(26-11)9-12-4-2-3-5-16(12)21)20(29)30-10-17(28)25-15-7-13(23)6-14(24)8-15/h2-8H,9-10H2,1H3,(H,25,28)
InChIKeyBJWZVWJWMWCVTJ-UHFFFAOYSA-N
MW454.26 g/mol
LogP4.62
Rot. Bonds6

About [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 36594051) has the molecular formula C20H15Cl2F2N3O3 and a molecular weight of 454.26 g/mol. Its IUPAC name is [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID36594051
Molecular FormulaC20H15Cl2F2N3O3
Molecular Weight454.26 g/mol
Exact Mass453.05
IUPAC Name[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C20H15Cl2F2N3O3/c1-11-18(19(22)27(26-11)9-12-4-2-3-5-16(12)21)20(29)30-10-17(28)25-15-7-13(23)6-14(24)8-15/h2-8H,9-10H2,1H3,(H,25,28)
InChIKeyBJWZVWJWMWCVTJ-UHFFFAOYSA-N
XLogP4.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 54.62
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-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853229
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853228
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42004693
[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904227
[2-(4-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 5219503
[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-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 42112516
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988148

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 36594051) is [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is BJWZVWJWMWCVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F2N3O3/c1-11-18(19(22)27(26-11)9-12-4-2-3-5-16(12)21)20(29)30-10-17(28)25-15-7-13(23)6-14(24)8-15/h2-8H,9-10H2,1H3,(H,25,28).
What are the key properties of [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 454.26 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 36594051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).