(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone

C12H18N2O4S — CID 114641974

IUPAC(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(OC)c1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-3-5-14-11(10(18-2)7-13-14)12(15)9-4-6-19(16,17)8-9/h7,9H,3-6,8H2,1-2H3
InChIKeySPLZKXHNEHHJOI-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.92
Rot. Bonds5

About (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone

(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone (PubChem CID 114641974) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
PubChem CID114641974
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(OC)c1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O4S/c1-3-5-14-11(10(18-2)7-13-14)12(15)9-4-6-19(16,17)8-9/h7,9H,3-6,8H2,1-2H3
InChIKeySPLZKXHNEHHJOI-UHFFFAOYSA-N
XLogP0.92
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 114641985
cyclohexyl-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114639235
1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114659431
1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641533
(4-methoxy-1-propylpyrazol-5-yl)-(1-methylcyclohexyl)methanone
CID 106829733
(4-methoxy-1-propylpyrazol-5-yl)-(4-propylmorpholin-2-yl)methanone
CID 114641469
1-(1,1-dioxothiolan-3-yl)-4-methoxypyrazole-5-carboxylic acid
CID 117231837
(1,5-dimethylpyrazol-4-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 105133531
2-(1-aminocyclopentyl)-1-(4-methoxy-1-propylpyrazol-5-yl)ethanone
CID 114669614
(1-ethyl-4-methoxypyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105133074
(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 115336218
1-(4-methoxy-1-propylpyrazol-5-yl)decan-1-one
CID 115810940

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone (CID 114641974) is (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone is CCCn1ncc(OC)c1C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The InChIKey is SPLZKXHNEHHJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-5-14-11(10(18-2)7-13-14)12(15)9-4-6-19(16,17)8-9/h7,9H,3-6,8H2,1-2H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone?
(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone has a molecular weight of 286.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 114641974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).