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

C26H28N4O4S — CID 43066223

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C26H28N4O4S/c1-28(26(32)20-14-24(31)29(16-20)23-12-13-35(33,34)18-23)15-21-17-30(22-10-6-3-7-11-22)27-25(21)19-8-4-2-5-9-19/h2-11,17,20,23H,12-16,18H2,1H3
InChIKeyFEUUBSHKLOHCIC-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.53
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 43066223) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID43066223
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C1CC(=O)N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C26H28N4O4S/c1-28(26(32)20-14-24(31)29(16-20)23-12-13-35(33,34)18-23)15-21-17-30(22-10-6-3-7-11-22)27-25(21)19-8-4-2-5-9-19/h2-11,17,20,23H,12-16,18H2,1H3
InChIKeyFEUUBSHKLOHCIC-UHFFFAOYSA-N
XLogP2.53
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 43060109
(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 39996038
(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 97015464
2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41083283
(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide
CID 8962417
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46557063
(3R)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41249351
N-(3-amino-4-methylpentyl)-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119658035
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-1-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43066141
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 55488781
1-cyclopentyl-N-methyl-5-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 70721590
N-methyl-1,1-dioxo-N-[(4-phenylphenyl)methyl]thiolane-3-carboxamide
CID 134054105

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 43066223) is 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)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]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FEUUBSHKLOHCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-28(26(32)20-14-24(31)29(16-20)23-12-13-35(33,34)18-23)15-21-17-30(22-10-6-3-7-11-22)27-25(21)19-8-4-2-5-9-19/h2-11,17,20,23H,12-16,18H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 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]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43066223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).