(1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone

C11H16N2O3S — CID 112670820

IUPAC(1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N2O3S/c1-3-10-9(6-13(2)12-10)11(14)8-4-5-17(15,16)7-8/h6,8H,3-5,7H2,1-2H3
InChIKeyBDUCJTOHXTVJHG-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.60
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone

(1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone (PubChem CID 112670820) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
PubChem CID112670820
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N2O3S/c1-3-10-9(6-13(2)12-10)11(14)8-4-5-17(15,16)7-8/h6,8H,3-5,7H2,1-2H3
InChIKeyBDUCJTOHXTVJHG-UHFFFAOYSA-N
XLogP0.60
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methanone
CID 62390362
(3-ethyl-1-methylpyrazol-4-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 102811812
(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 103130501
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102811251
(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 115336218
(1,1-dioxothiolan-3-yl)-(4-methylfuran-3-yl)methanone
CID 131071085
2-(3-ethyl-1-methylpyrazole-4-carbonyl)cycloheptan-1-one
CID 102810677
(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 114641985
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-1-methylpyrazol-4-yl)pyrazol-5-amine
CID 102810616
(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641974
1-[1-(3-ethyl-1-methylpyrazole-4-carbonyl)piperidin-2-yl]propan-2-one
CID 102810537
1-(3-ethyl-1-methylpyrazol-4-yl)-2-methylprop-2-en-1-one
CID 102811784

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone (CID 112670820) is (1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone is CCc1nn(C)cc1C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The InChIKey is BDUCJTOHXTVJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-10-9(6-13(2)12-10)11(14)8-4-5-17(15,16)7-8/h6,8H,3-5,7H2,1-2H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone?
(1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone has a molecular weight of 256.33 g/mol, XLogP of 0.60, 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)-(3-ethyl-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 112670820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).