1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide

C17H17N3O4S2 — CID 51662222

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESO=C(NCc1ccco1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H17N3O4S2/c21-17(18-10-13-3-1-6-24-13)14-9-15(16-4-2-7-25-16)20(19-14)12-5-8-26(22,23)11-12/h1-4,6-7,9,12H,5,8,10-11H2,(H,18,21)/t12-/m1/s1
InChIKeyJJTFJZAEHIWMGE-GFCCVEGCSA-N
MW391.47 g/mol
LogP2.49
Rot. Bonds5

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 51662222) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID51662222
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESO=C(NCc1ccco1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H17N3O4S2/c21-17(18-10-13-3-1-6-24-13)14-9-15(16-4-2-7-25-16)20(19-14)12-5-8-26(22,23)11-12/h1-4,6-7,9,12H,5,8,10-11H2,(H,18,21)/t12-/m1/s1
InChIKeyJJTFJZAEHIWMGE-GFCCVEGCSA-N
XLogP2.49
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662403
1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 50753353
N-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662298
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
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662253
[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-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662320
N-(3-bromo-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662336
N-(4-bromo-2-methylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077752
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
CID 110309840
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone
CID 50753279

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 51662222) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide is O=C(NCc1ccco1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is JJTFJZAEHIWMGE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c21-17(18-10-13-3-1-6-24-13)14-9-15(16-4-2-7-25-16)20(19-14)12-5-8-26(22,23)11-12/h1-4,6-7,9,12H,5,8,10-11H2,(H,18,21)/t12-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 51662222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).