[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

C24H26ClN3O4 — CID 35988139

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C24H26ClN3O4/c1-16-23(17(2)28(27-16)14-19-6-4-5-7-21(19)25)24(30)32-15-22(29)26-13-12-18-8-10-20(31-3)11-9-18/h4-11H,12-15H2,1-3H3,(H,26,29)
InChIKeyXCMJAUNKRSRBNO-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.73
Rot. Bonds9

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 35988139) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID35988139
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C24H26ClN3O4/c1-16-23(17(2)28(27-16)14-19-6-4-5-7-21(19)25)24(30)32-15-22(29)26-13-12-18-8-10-20(31-3)11-9-18/h4-11H,12-15H2,1-3H3,(H,26,29)
InChIKeyXCMJAUNKRSRBNO-UHFFFAOYSA-N
XLogP3.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637307
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55328367
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2548210
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 8843059
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2640008
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 42981399
[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988159
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2478527
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988148
[2-(4-methoxyphenyl)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 42988978
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4802418

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 35988139) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is XCMJAUNKRSRBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-16-23(17(2)28(27-16)14-19-6-4-5-7-21(19)25)24(30)32-15-22(29)26-13-12-18-8-10-20(31-3)11-9-18/h4-11H,12-15H2,1-3H3,(H,26,29).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 35988139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).