[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C24H25N3O5S — CID 4967626

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H25N3O5S/c1-2-26(20-13-14-33(30,31)17-20)23(28)16-32-24(29)22-15-21(18-9-5-3-6-10-18)25-27(22)19-11-7-4-8-12-19/h3-12,15,20H,2,13-14,16-17H2,1H3
InChIKeyQJRJLGSQQGCIQA-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.73
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 4967626) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID4967626
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C24H25N3O5S/c1-2-26(20-13-14-33(30,31)17-20)23(28)16-32-24(29)22-15-21(18-9-5-3-6-10-18)25-27(22)19-11-7-4-8-12-19/h3-12,15,20H,2,13-14,16-17H2,1H3
InChIKeyQJRJLGSQQGCIQA-UHFFFAOYSA-N
XLogP2.73
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 4967626) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is QJRJLGSQQGCIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-2-26(20-13-14-33(30,31)17-20)23(28)16-32-24(29)22-15-21(18-9-5-3-6-10-18)25-27(22)19-11-7-4-8-12-19/h3-12,15,20H,2,13-14,16-17H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 2.73, 7 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)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 4967626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).