N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide

C8H11N3O4S — CID 110467785

IUPACN-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESO=C1CC(C(=O)NC2CCS(=O)(=O)C2)=NN1
InChIInChI=1S/C8H11N3O4S/c12-7-3-6(10-11-7)8(13)9-5-1-2-16(14,15)4-5/h5H,1-4H2,(H,9,13)(H,11,12)
InChIKeyCKQQBAFIKVBJNE-UHFFFAOYSA-N
MW245.26 g/mol
LogP-1.83
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide (PubChem CID 110467785) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide
PubChem CID110467785
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide
SMILESO=C1CC(C(=O)NC2CCS(=O)(=O)C2)=NN1
InChIInChI=1S/C8H11N3O4S/c12-7-3-6(10-11-7)8(13)9-5-1-2-16(14,15)4-5/h5H,1-4H2,(H,9,13)(H,11,12)
InChIKeyCKQQBAFIKVBJNE-UHFFFAOYSA-N
XLogP-1.83
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
CID 110467692
N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
CID 43533019
N-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 30789067
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
5-amino-N-(1,1-dioxothiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80617754
5-amino-N-(1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide
CID 110484766
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-oxo-1H-pyridine-3-carboxamide
CID 156586122
N-(1,1-dioxothiolan-3-yl)-2,6-dihydroxybenzamide
CID 103749000

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide (CID 110467785) is N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide is O=C1CC(C(=O)NC2CCS(=O)(=O)C2)=NN1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide?
The InChIKey is CKQQBAFIKVBJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c12-7-3-6(10-11-7)8(13)9-5-1-2-16(14,15)4-5/h5H,1-4H2,(H,9,13)(H,11,12).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide has a molecular weight of 245.26 g/mol, XLogP of -1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-oxo-1,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 110467785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).