1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide

C21H23N3O3S2 — CID 51662320

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C21H23N3O3S2/c1-14(2)15-5-7-16(8-6-15)22-21(25)18-12-19(20-4-3-10-28-20)24(23-18)17-9-11-29(26,27)13-17/h3-8,10,12,14,17H,9,11,13H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyFGPXYYDLERPLFN-QGZVFWFLSA-N
MW429.57 g/mol
LogP4.35
Rot. Bonds5

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 51662320) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID51662320
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C21H23N3O3S2/c1-14(2)15-5-7-16(8-6-15)22-21(25)18-12-19(20-4-3-10-28-20)24(23-18)17-9-11-29(26,27)13-17/h3-8,10,12,14,17H,9,11,13H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyFGPXYYDLERPLFN-QGZVFWFLSA-N
XLogP4.35
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662325
N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077751
N-(3-bromo-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662336
N-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662298
1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 50753353
N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077752
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753476
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662222
1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662253

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 51662320) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is CC(C)c1ccc(NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is FGPXYYDLERPLFN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14(2)15-5-7-16(8-6-15)22-21(25)18-12-19(20-4-3-10-28-20)24(23-18)17-9-11-29(26,27)13-17/h3-8,10,12,14,17H,9,11,13H2,1-2H3,(H,22,25)/t17-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 51662320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).