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

C17H23N3O3S2 — CID 50753353

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCC(C)CCNC(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H23N3O3S2/c1-12(2)5-7-18-17(21)14-10-15(16-4-3-8-24-16)20(19-14)13-6-9-25(22,23)11-13/h3-4,8,10,12-13H,5-7,9,11H2,1-2H3,(H,18,21)
InChIKeyCHFHEJZEGSQDFM-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.75
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 50753353) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID50753353
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESCC(C)CCNC(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H23N3O3S2/c1-12(2)5-7-18-17(21)14-10-15(16-4-3-8-24-16)20(19-14)13-6-9-25(22,23)11-13/h3-4,8,10,12-13H,5-7,9,11H2,1-2H3,(H,18,21)
InChIKeyCHFHEJZEGSQDFM-UHFFFAOYSA-N
XLogP2.75
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662253
N-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662298
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 28916651
N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662215
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-propan-2-ylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662320
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662222
N-(3-bromo-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662336
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-(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]-pyrrolidin-1-ylmethanone
CID 50753476
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
CID 110309840

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide (CID 50753353) is 1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide is CC(C)CCNC(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is CHFHEJZEGSQDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-12(2)5-7-18-17(21)14-10-15(16-4-3-8-24-16)20(19-14)13-6-9-25(22,23)11-13/h3-4,8,10,12-13H,5-7,9,11H2,1-2H3,(H,18,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 50753353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).