[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C22H22ClN3O3 — CID 35986859

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-14-9-10-18(11-19(14)23)24-20(27)13-29-22(28)21-15(2)25-26(16(21)3)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyBYXMPIRENKIWSJ-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.31
Rot. Bonds6

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 35986859) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID35986859
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1Cl
InChIInChI=1S/C22H22ClN3O3/c1-14-9-10-18(11-19(14)23)24-20(27)13-29-22(28)21-15(2)25-26(16(21)3)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3,(H,24,27)
InChIKeyBYXMPIRENKIWSJ-UHFFFAOYSA-N
XLogP4.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616698
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 3306887
[2-(4-cyanoanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575890
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986875
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637307
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988148
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235492
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690785
[2-(4-nitroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 5219503
[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 42970039

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 35986859) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is BYXMPIRENKIWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14-9-10-18(11-19(14)23)24-20(27)13-29-22(28)21-15(2)25-26(16(21)3)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3,(H,24,27).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 35986859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).