[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

C24H25N3O6S — CID 16531046

IUPAC[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H25N3O6S/c1-24(12-13-34(30,31)16-24)25-21(28)15-33-23(29)20-14-27(18-6-4-3-5-7-18)26-22(20)17-8-10-19(32-2)11-9-17/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,28)
InChIKeyGNUHNQVXSJUOQH-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.40
Rot. Bonds7

About [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 16531046) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID16531046
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H25N3O6S/c1-24(12-13-34(30,31)16-24)25-21(28)15-33-23(29)20-14-27(18-6-4-3-5-7-18)26-22(20)17-8-10-19(32-2)11-9-17/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,28)
InChIKeyGNUHNQVXSJUOQH-UHFFFAOYSA-N
XLogP2.40
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475897
(2-benzamido-2-oxoethyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 41475844
3-(2,5-dimethoxyphenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1-phenylpyrazole-4-carboxamide
CID 41293272
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 16531071
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7847187
[2-[3-(hydroxyamino)-4-methylphenyl]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 123580995
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2357802
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 16531046) is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is GNUHNQVXSJUOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-24(12-13-34(30,31)16-24)25-21(28)15-33-23(29)20-14-27(18-6-4-3-5-7-18)26-22(20)17-8-10-19(32-2)11-9-17/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,28).
What are the key properties of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 16531046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).