2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one

C11H18N2O3S — CID 60923732

IUPAC2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(C2(C)CCS(=O)(=O)C2)C(=O)C1
InChIInChI=1S/C11H18N2O3S/c1-3-4-9-7-10(14)13(12-9)11(2)5-6-17(15,16)8-11/h3-8H2,1-2H3
InChIKeyKGDANCZPBAELDC-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.95
Rot. Bonds3

About 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one

2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one (PubChem CID 60923732) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one
PubChem CID60923732
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(C2(C)CCS(=O)(=O)C2)C(=O)C1
InChIInChI=1S/C11H18N2O3S/c1-3-4-9-7-10(14)13(12-9)11(2)5-6-17(15,16)8-11/h3-8H2,1-2H3
InChIKeyKGDANCZPBAELDC-UHFFFAOYSA-N
XLogP0.95
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one?
The IUPAC name of 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one (CID 60923732) is 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one is CCCC1=NN(C2(C)CCS(=O)(=O)C2)C(=O)C1.
What is the InChIKey of 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one?
The InChIKey is KGDANCZPBAELDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-4-9-7-10(14)13(12-9)11(2)5-6-17(15,16)8-11/h3-8H2,1-2H3.
What are the key properties of 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one?
2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one has a molecular weight of 258.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propyl-4H-pyrazol-3-one is sourced from PubChem (CID 60923732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).