[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

C25H23N3O6S — CID 55466228

IUPAC[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O6S/c1-17-8-10-20(11-9-17)28-22(14-18(2)27-28)26-23(29)15-34-25(30)24-19(12-13-33-24)16-35(31,32)21-6-4-3-5-7-21/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeyROEGVBMZIAJEPR-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.85
Rot. Bonds8

About [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55466228) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55466228
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O6S/c1-17-8-10-20(11-9-17)28-22(14-18(2)27-28)26-23(29)15-34-25(30)24-19(12-13-33-24)16-35(31,32)21-6-4-3-5-7-21/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeyROEGVBMZIAJEPR-UHFFFAOYSA-N
XLogP3.85
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55466228) is [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is Cc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is ROEGVBMZIAJEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-17-8-10-20(11-9-17)28-22(14-18(2)27-28)26-23(29)15-34-25(30)24-19(12-13-33-24)16-35(31,32)21-6-4-3-5-7-21/h3-14H,15-16H2,1-2H3,(H,26,29).
What are the key properties of [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55466228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).