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

C13H13FN2O3S — CID 51054868

IUPAC2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccc(F)cc2)[nH]n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13FN2O3S/c14-10-3-1-9(2-4-10)12-7-13(17)16(15-12)11-5-6-20(18,19)8-11/h1-4,7,11,15H,5-6,8H2
InChIKeyFJBIMBCNOALQIX-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.34
Rot. Bonds2

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

2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one (PubChem CID 51054868) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one
PubChem CID51054868
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccc(F)cc2)[nH]n1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13FN2O3S/c14-10-3-1-9(2-4-10)12-7-13(17)16(15-12)11-5-6-20(18,19)8-11/h1-4,7,11,15H,5-6,8H2
InChIKeyFJBIMBCNOALQIX-UHFFFAOYSA-N
XLogP1.34
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-ol
CID 52995944
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-4-(2-phenylethyl)-1H-pyrazol-5-ol
CID 52995975
5-(2-fluorophenyl)-2-(2-sulfanylethyl)-1H-pyrazol-3-one
CID 146590656
S-[2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]ethyl] ethanethioate
CID 147081201
2-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-fluorophenyl)-1H-pyrazol-3-one
CID 52322783
2-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-fluorophenyl)-1H-pyrazol-3-one
CID 52322784
2-[(4-fluorophenyl)methyl]-4,6-dihydro-1H-thieno[3,4-c]pyrazol-3-one
CID 83195838
2-[(3-fluorophenyl)methyl]-4,6-dihydro-1H-thieno[3,4-c]pyrazol-3-one
CID 83195942
N-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carboxamide
CID 138043069
3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
CID 21396872
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
CID 21396873
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one (CID 51054868) is 2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one is O=c1cc(-c2ccc(F)cc2)[nH]n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one?
The InChIKey is FJBIMBCNOALQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c14-10-3-1-9(2-4-10)12-7-13(17)16(15-12)11-5-6-20(18,19)8-11/h1-4,7,11,15H,5-6,8H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one?
2-(1,1-dioxothiolan-3-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one has a molecular weight of 296.32 g/mol, XLogP of 1.34, 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-(4-fluorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 51054868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).