(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone

C10H14N2O3S — CID 115336218

IUPAC(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C10H14N2O3S/c1-2-12-6-9(5-11-12)10(13)8-3-4-16(14,15)7-8/h5-6,8H,2-4,7H2,1H3
InChIKeyVGQIMUSZVUFOEJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.52
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone

(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone (PubChem CID 115336218) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
PubChem CID115336218
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C10H14N2O3S/c1-2-12-6-9(5-11-12)10(13)8-3-4-16(14,15)7-8/h5-6,8H,2-4,7H2,1H3
InChIKeyVGQIMUSZVUFOEJ-UHFFFAOYSA-N
XLogP0.52
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclooctyl-(1-ethylpyrazol-4-yl)methanone
CID 80602225
2-(1,1-dioxothiolan-3-yl)-1-(1-ethylpyrazol-4-yl)ethanone
CID 105083234
(1-ethylpyrazol-4-yl)-(thiolan-3-yl)methanone
CID 105083220
(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171950694
7-azabicyclo[2.2.1]heptan-2-yl-(1-ethylpyrazol-4-yl)methanone
CID 116575868
(2-aminocyclopentyl)-(1-ethylpyrazol-4-yl)methanone
CID 116580054
N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxamide
CID 74248943
(2,2-dimethylcyclopentyl)-(1-ethylpyrazol-4-yl)methanone
CID 107186691
(1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 112670820
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 114641985
2-(1,1-dioxothiolan-3-yl)-2-[(1-ethylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450522

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone (CID 115336218) is (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)C2CCS(=O)(=O)C2)cn1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is VGQIMUSZVUFOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-2-12-6-9(5-11-12)10(13)8-3-4-16(14,15)7-8/h5-6,8H,2-4,7H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone?
(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 242.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 115336218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).