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

C10H15N3O3S — CID 103856435

IUPAC1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide
SMILESCC(NC(=O)C1CCS(=O)(=O)C1)c1cn[nH]c1
InChIInChI=1S/C10H15N3O3S/c1-7(9-4-11-12-5-9)13-10(14)8-2-3-17(15,16)6-8/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyQAPRAEHCDBHWES-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.02
Rot. Bonds3

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

1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide (PubChem CID 103856435) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide
PubChem CID103856435
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide
SMILESCC(NC(=O)C1CCS(=O)(=O)C1)c1cn[nH]c1
InChIInChI=1S/C10H15N3O3S/c1-7(9-4-11-12-5-9)13-10(14)8-2-3-17(15,16)6-8/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyQAPRAEHCDBHWES-UHFFFAOYSA-N
XLogP0.02
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide (CID 103856435) is 1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide is CC(NC(=O)C1CCS(=O)(=O)C1)c1cn[nH]c1.
What is the InChIKey of 1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide?
The InChIKey is QAPRAEHCDBHWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-7(9-4-11-12-5-9)13-10(14)8-2-3-17(15,16)6-8/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide?
1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide has a molecular weight of 257.31 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-(1H-pyrazol-4-yl)ethyl]thiolane-3-carboxamide is sourced from PubChem (CID 103856435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).