[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

C25H23N3O6S — CID 55467163

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23N3O6S/c1-17-23(18(2)28(27-17)20-9-5-3-6-10-20)26-22(29)15-34-25(30)24-19(13-14-33-24)16-35(31,32)21-11-7-4-8-12-21/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeyLQKFEJZKQJWJGM-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.85
Rot. Bonds8

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55467163) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55467163
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23N3O6S/c1-17-23(18(2)28(27-17)20-9-5-3-6-10-20)26-22(29)15-34-25(30)24-19(13-14-33-24)16-35(31,32)21-11-7-4-8-12-21/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKeyLQKFEJZKQJWJGM-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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55467163) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1occc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is LQKFEJZKQJWJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-17-23(18(2)28(27-17)20-9-5-3-6-10-20)26-22(29)15-34-25(30)24-19(13-14-33-24)16-35(31,32)21-11-7-4-8-12-21/h3-14H,15-16H2,1-2H3,(H,26,29).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55467163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).