5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one

C12H14N4O3S — CID 136710584

IUPAC5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one
SMILESNc1cc(-c2ccc(=O)[nH]c2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N4O3S/c13-11-5-10(8-1-2-12(17)14-6-8)15-16(11)9-3-4-20(18,19)7-9/h1-2,5-6,9H,3-4,7,13H2,(H,14,17)
InChIKeyCCEZYWSUKRVETR-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.18
Rot. Bonds2

About 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one

5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one (PubChem CID 136710584) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one
PubChem CID136710584
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one
SMILESNc1cc(-c2ccc(=O)[nH]c2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N4O3S/c13-11-5-10(8-1-2-12(17)14-6-8)15-16(11)9-3-4-20(18,19)7-9/h1-2,5-6,9H,3-4,7,13H2,(H,14,17)
InChIKeyCCEZYWSUKRVETR-UHFFFAOYSA-N
XLogP0.18
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-3-yl)pyrazol-5-amine
CID 103118750
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine
CID 104638663
3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
CID 93296243
3-cyclobutyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 43159055
3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 106861410
3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 107962643
1-(1,1-dioxothiolan-3-yl)-3-thieno[3,2-b]thiophen-5-ylpyrazol-5-amine
CID 80733483
1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
CID 62906041
5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 136696884
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-1-methylpyrazol-4-yl)pyrazol-5-amine
CID 102810616
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)pyrazol-5-amine
CID 43159044
1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine
CID 43159048

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one (CID 136710584) is 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one is Nc1cc(-c2ccc(=O)[nH]c2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one?
The InChIKey is CCEZYWSUKRVETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c13-11-5-10(8-1-2-12(17)14-6-8)15-16(11)9-3-4-20(18,19)7-9/h1-2,5-6,9H,3-4,7,13H2,(H,14,17).
What are the key properties of 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one?
5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one has a molecular weight of 294.34 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 136710584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).