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

C23H22ClN3O5 — CID 35988159

IUPAC[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C23H22ClN3O5/c1-14-21(15(2)27(26-14)12-16-8-4-6-10-18(16)24)23(30)32-13-20(28)25-19-11-7-5-9-17(19)22(29)31-3/h4-11H,12-13H2,1-3H3,(H,25,28)
InChIKeyJRCIGFWVRKUHAE-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.78
Rot. Bonds7

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

[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 35988159) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID35988159
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C23H22ClN3O5/c1-14-21(15(2)27(26-14)12-16-8-4-6-10-18(16)24)23(30)32-13-20(28)25-19-11-7-5-9-17(19)22(29)31-3/h4-11H,12-13H2,1-3H3,(H,25,28)
InChIKeyJRCIGFWVRKUHAE-UHFFFAOYSA-N
XLogP3.78
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988148
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35968556
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2478527
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 8843059
[2-(4-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 5219503
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2640008
[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-[(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
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
[2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637295

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 35988159) is [2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is COC(=O)c1ccccc1NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is JRCIGFWVRKUHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-14-21(15(2)27(26-14)12-16-8-4-6-10-18(16)24)23(30)32-13-20(28)25-19-11-7-5-9-17(19)22(29)31-3/h4-11H,12-13H2,1-3H3,(H,25,28).
What are the key properties of [2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 35988159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).