N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide

C9H13N3O3S — CID 110689965

IUPACN-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O3S/c13-9(6-12-4-1-3-10-12)11-8-2-5-16(14,15)7-8/h1,3-4,8H,2,5-7H2,(H,11,13)
InChIKeyLBUJMXKLBTZOGS-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.81
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide

N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide (PubChem CID 110689965) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
PubChem CID110689965
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
SMILESO=C(Cn1cccn1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O3S/c13-9(6-12-4-1-3-10-12)11-8-2-5-16(14,15)7-8/h1,3-4,8H,2,5-7H2,(H,11,13)
InChIKeyLBUJMXKLBTZOGS-UHFFFAOYSA-N
XLogP-0.81
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18137645
N-(1,1-dioxothiolan-3-yl)-4-pyrrol-1-ylbutanamide
CID 128963547
N-[4-(hydroxymethyl)cyclohexyl]-2-pyrazol-1-ylacetamide
CID 113384212
N-(1,1-dioxothiolan-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 45148387
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 129446573
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
CID 51949005
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]acetamide
CID 95304705
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-thiophen-3-ylpyrazol-1-yl)acetamide
CID 95153748
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide (CID 110689965) is N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide is O=C(Cn1cccn1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide?
The InChIKey is LBUJMXKLBTZOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9(6-12-4-1-3-10-12)11-8-2-5-16(14,15)7-8/h1,3-4,8H,2,5-7H2,(H,11,13).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide has a molecular weight of 243.29 g/mol, XLogP of -0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 110689965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).