2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one

C10H16N2O3S — CID 66022906

IUPAC2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCC(C)c1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C10H16N2O3S/c1-7(2)9-5-10(13)12(11-9)8-3-4-16(14,15)6-8/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeyJQCHACMQTQGECW-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.66
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one

2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66022906) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one
PubChem CID66022906
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one
SMILESCC(C)c1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C10H16N2O3S/c1-7(2)9-5-10(13)12(11-9)8-3-4-16(14,15)6-8/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeyJQCHACMQTQGECW-UHFFFAOYSA-N
XLogP0.66
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-5-propan-2-yl-1H-pyrazol-3-one
CID 66020260
2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione
CID 3655322
4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one
CID 103994824
2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one
CID 83805826
4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 103994819
2-(1,1-dioxothiolan-3-yl)-5-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrazol-3-one
CID 66504259
2-cyclobutyl-5-(difluoromethyl)-1H-pyrazol-3-one
CID 99110856
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 135649314
1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine
CID 114419780
4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one
CID 43163600
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-6-methylpiperazine-2,5-dione
CID 64957082
6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582027

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one (CID 66022906) is 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one is CC(C)c1cc(=O)n(C2CCS(=O)(=O)C2)[nH]1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is JQCHACMQTQGECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(2)9-5-10(13)12(11-9)8-3-4-16(14,15)6-8/h5,7-8,11H,3-4,6H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one?
2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 244.32 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66022906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).