N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide

C8H11N3O3S — CID 43533019

IUPACN-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cn[nH]c1
InChIInChI=1S/C8H11N3O3S/c12-8(6-3-9-10-4-6)11-7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H,9,10)(H,11,12)
InChIKeyLJIKMRCRPYILPJ-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.67
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide (PubChem CID 43533019) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
PubChem CID43533019
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cn[nH]c1
InChIInChI=1S/C8H11N3O3S/c12-8(6-3-9-10-4-6)11-7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H,9,10)(H,11,12)
InChIKeyLJIKMRCRPYILPJ-UHFFFAOYSA-N
XLogP-0.67
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 ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 77088115
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-(4-carbamoylcyclohexyl)-1H-pyrazole-4-carboxamide
CID 54913899
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 97252299
N-(1,1-dioxothiolan-3-yl)-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692318
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 30789067
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide (CID 43533019) is N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cn[nH]c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is LJIKMRCRPYILPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c12-8(6-3-9-10-4-6)11-7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H,9,10)(H,11,12).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 229.26 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 43533019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).