1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid

C13H14N2O4S2 — CID 62091195

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
SMILESCC1(n2cc(C(=O)O)c(-c3ccsc3)n2)CCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O4S2/c1-13(3-5-21(18,19)8-13)15-6-10(12(16)17)11(14-15)9-2-4-20-7-9/h2,4,6-7H,3,5,8H2,1H3,(H,16,17)
InChIKeySPDWFHIETIPQHV-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.84
Rot. Bonds3

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid (PubChem CID 62091195) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
PubChem CID62091195
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
SMILESCC1(n2cc(C(=O)O)c(-c3ccsc3)n2)CCS(=O)(=O)C1
InChIInChI=1S/C13H14N2O4S2/c1-13(3-5-21(18,19)8-13)15-6-10(12(16)17)11(14-15)9-2-4-20-7-9/h2,4,6-7H,3,5,8H2,1H3,(H,16,17)
InChIKeySPDWFHIETIPQHV-UHFFFAOYSA-N
XLogP1.84
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 2473254
1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid
CID 976497
1-methyl-3-(thiophen-2-yl)-1H-pyrazole-4-carboxylic acid
CID 42281966
1-(4-Sulfamoylphenyl)-3-(2-thienyl)pyrazole-4-carboxylic acid
CID 52916547
1-Phenyl-3-(thiophen-3-yl)-1h-pyrazole-4-carboxylic acid
CID 55032666
1-(Thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 166630842
1-(2-Fluorophenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 43324373
1-(4-Fluorophenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 43324383
1-(3-Fluorophenyl)-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 61551495
1-(2-Fluorophenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
CID 62089620
1-(4-Fluorophenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
CID 62089621
1-(2,4-Difluorophenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
CID 62089802

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid (CID 62091195) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid is CC1(n2cc(C(=O)O)c(-c3ccsc3)n2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid?
The InChIKey is SPDWFHIETIPQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-13(3-5-21(18,19)8-13)15-6-10(12(16)17)11(14-15)9-2-4-20-7-9/h2,4,6-7H,3,5,8H2,1H3,(H,16,17).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 62091195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).