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

C8H11N3O3S — CID 2765014

IUPAC1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C8H11N3O3S/c9-8(12)6-3-10-11(4-6)7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H2,9,12)
InChIKeyXJYPFNPZUHOBDD-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.66
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide (PubChem CID 2765014) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
PubChem CID2765014
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C8H11N3O3S/c9-8(12)6-3-10-11(4-6)7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H2,9,12)
InChIKeyXJYPFNPZUHOBDD-UHFFFAOYSA-N
XLogP-0.66
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide (CID 2765014) is 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide is NC(=O)c1cnn(C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
The InChIKey is XJYPFNPZUHOBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c9-8(12)6-3-10-11(4-6)7-1-2-15(13,14)5-7/h3-4,7H,1-2,5H2,(H2,9,12).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide?
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide has a molecular weight of 229.26 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 2765014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).