[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

C23H23N3O5S — CID 3942941

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H23N3O5S/c1-25(19-12-13-32(29,30)16-19)21(27)15-31-23(28)20-14-26(18-10-6-3-7-11-18)24-22(20)17-8-4-2-5-9-17/h2-11,14,19H,12-13,15-16H2,1H3
InChIKeyATEZSLAFDQKFQN-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.34
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 3942941) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
PubChem CID3942941
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
SMILESCN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H23N3O5S/c1-25(19-12-13-32(29,30)16-19)21(27)15-31-23(28)20-14-26(18-10-6-3-7-11-18)24-22(20)17-8-4-2-5-9-17/h2-11,14,19H,12-13,15-16H2,1H3
InChIKeyATEZSLAFDQKFQN-UHFFFAOYSA-N
XLogP2.34
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
[2-(Cyclopropylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2365802
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2379848
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 3000069
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3597224
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 3668798
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 4451417
N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)-1-phenyl-N-propylpyrazole-4-carboxamide
CID 24981995
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2402709
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 3481215
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 4967626
[2-Oxo-2-(1-phenylethylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 5216649

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate (CID 3942941) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is CN(C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is ATEZSLAFDQKFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-25(19-12-13-32(29,30)16-19)21(27)15-31-23(28)20-14-26(18-10-6-3-7-11-18)24-22(20)17-8-4-2-5-9-17/h2-11,14,19H,12-13,15-16H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 3942941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).