1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide

C8H11N3O3S — CID 43429642

IUPAC1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide
SMILESO=C(Nc1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H11N3O3S/c12-8(11-7-3-9-10-4-7)6-1-2-15(13,14)5-6/h3-4,6H,1-2,5H2,(H,9,10)(H,11,12)
InChIKeyAWMDGTRKKCDEGW-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.22
Rot. Bonds2

About 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide

1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide (PubChem CID 43429642) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide
PubChem CID43429642
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide
SMILESO=C(Nc1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H11N3O3S/c12-8(11-7-3-9-10-4-7)6-1-2-15(13,14)5-6/h3-4,6H,1-2,5H2,(H,9,10)(H,11,12)
InChIKeyAWMDGTRKKCDEGW-UHFFFAOYSA-N
XLogP-0.22
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-N-(1H-pyrazol-4-yl)thiane-2-carboxamide
CID 104520567
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
(3S)-N-(1H-indazol-5-yl)-1,1-dioxothiolane-3-carboxamide
CID 97079601
3-(methylamino)-N-(1H-pyrazol-4-yl)cyclobutane-1-carboxamide
CID 164651415
N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylcarbamoyl)amino]acetic acid
CID 61209827
1-cyclopropyl-5-oxo-N-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 43429776
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150
1,1-dioxo-N-(4-sulfamoylphenyl)thiolane-3-carboxamide
CID 60674860
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,1-dioxothiolane-3-carboxamide
CID 83092747

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide (CID 43429642) is 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide is O=C(Nc1cn[nH]c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide?
The InChIKey is AWMDGTRKKCDEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c12-8(11-7-3-9-10-4-7)6-1-2-15(13,14)5-6/h3-4,6H,1-2,5H2,(H,9,10)(H,11,12).
What are the key properties of 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide?
1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide has a molecular weight of 229.26 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1H-pyrazol-4-yl)thiolane-3-carboxamide is sourced from PubChem (CID 43429642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).