N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

C19H19N3O3S2 — CID 24979634

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCC1(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C19H19N3O3S2/c1-19(9-11-27(24,25)13-19)20-18(23)16-12-15(17-8-5-10-26-17)21-22(16)14-6-3-2-4-7-14/h2-8,10,12H,9,11,13H2,1H3,(H,20,23)
InChIKeyNLXCIIIHKOWCOD-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.91
Rot. Bonds4

About N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 24979634) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID24979634
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCC1(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C19H19N3O3S2/c1-19(9-11-27(24,25)13-19)20-18(23)16-12-15(17-8-5-10-26-17)21-22(16)14-6-3-2-4-7-14/h2-8,10,12H,9,11,13H2,1H3,(H,20,23)
InChIKeyNLXCIIIHKOWCOD-UHFFFAOYSA-N
XLogP2.91
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 24979634) is N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is CC1(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is NLXCIIIHKOWCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-19(9-11-27(24,25)13-19)20-18(23)16-12-15(17-8-5-10-26-17)21-22(16)14-6-3-2-4-7-14/h2-8,10,12H,9,11,13H2,1H3,(H,20,23).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 24979634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).