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

C23H23Cl2N3O5 — CID 4802418

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1OC
InChIInChI=1S/C23H23Cl2N3O5/c1-14-21(22(25)28(27-14)12-16-6-4-5-7-17(16)24)23(30)33-13-20(29)26-11-15-8-9-18(31-2)19(10-15)32-3/h4-10H,11-13H2,1-3H3,(H,26,29)
InChIKeyNEKVGHZLEIEXIE-UHFFFAOYSA-N
MW492.36 g/mol
LogP4.04
Rot. Bonds9

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

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 4802418) has the molecular formula C23H23Cl2N3O5 and a molecular weight of 492.36 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID4802418
Molecular FormulaC23H23Cl2N3O5
Molecular Weight492.36 g/mol
Exact Mass491.10
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1OC
InChIInChI=1S/C23H23Cl2N3O5/c1-14-21(22(25)28(27-14)12-16-6-4-5-7-17(16)24)23(30)33-13-20(29)26-11-15-8-9-18(31-2)19(10-15)32-3/h4-10H,11-13H2,1-3H3,(H,26,29)
InChIKeyNEKVGHZLEIEXIE-UHFFFAOYSA-N
XLogP4.04
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 42981399
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853228
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 36594051
[2-(3-methylanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853237
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988139
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853229
[2-(4-methoxyphenyl)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 42988978
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637307
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4857779
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 8843059

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 4802418) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is COc1ccc(CNC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is NEKVGHZLEIEXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5/c1-14-21(22(25)28(27-14)12-16-6-4-5-7-17(16)24)23(30)33-13-20(29)26-11-15-8-9-18(31-2)19(10-15)32-3/h4-10H,11-13H2,1-3H3,(H,26,29).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 492.36 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 4802418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).