1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

C25H26N4O4S — CID 43060109

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C25H26N4O4S/c30-23-13-19(15-28(23)22-11-12-34(32,33)17-22)25(31)26-14-20-16-29(21-9-5-2-6-10-21)27-24(20)18-7-3-1-4-8-18/h1-10,16,19,22H,11-15,17H2,(H,26,31)
InChIKeyHIBIRFOQLKCXQC-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.19
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 43060109) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID43060109
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C25H26N4O4S/c30-23-13-19(15-28(23)22-11-12-34(32,33)17-22)25(31)26-14-20-16-29(21-9-5-2-6-10-21)27-24(20)18-7-3-1-4-8-18/h1-10,16,19,22H,11-15,17H2,(H,26,31)
InChIKeyHIBIRFOQLKCXQC-UHFFFAOYSA-N
XLogP2.19
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43066223
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
(3S)-N-[(1,3-diphenylpyrazol-4-yl)methyl]oxolane-3-carboxamide
CID 94799862
1-(cyclopropanecarbonyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 27864196
(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51949055
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 49013807
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 43055092
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 98681944
4-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 27841140

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 43060109) is 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)C1CC(=O)N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HIBIRFOQLKCXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c30-23-13-19(15-28(23)22-11-12-34(32,33)17-22)25(31)26-14-20-16-29(21-9-5-2-6-10-21)27-24(20)18-7-3-1-4-8-18/h1-10,16,19,22H,11-15,17H2,(H,26,31).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43060109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).