5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one

C12H14FN3O3S — CID 118538398

IUPAC5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2ccc(S(C)=O)c(F)c2)C(C)(NO)C1=O
InChIInChI=1S/C12H14FN3O3S/c1-12(15-18)10(14-16(2)11(12)17)7-4-5-9(20(3)19)8(13)6-7/h4-6,15,18H,1-3H3
InChIKeyCEHSABZBYHJTAL-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.48
Rot. Bonds3

About 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one

5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (PubChem CID 118538398) has the molecular formula C12H14FN3O3S and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
PubChem CID118538398
Molecular FormulaC12H14FN3O3S
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2ccc(S(C)=O)c(F)c2)C(C)(NO)C1=O
InChIInChI=1S/C12H14FN3O3S/c1-12(15-18)10(14-16(2)11(12)17)7-4-5-9(20(3)19)8(13)6-7/h4-6,15,18H,1-3H3
InChIKeyCEHSABZBYHJTAL-UHFFFAOYSA-N
XLogP0.48
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The IUPAC name of 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (CID 118538398) is 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The canonical SMILES for 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is CN1N=C(c2ccc(S(C)=O)c(F)c2)C(C)(NO)C1=O.
What is the InChIKey of 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The InChIKey is CEHSABZBYHJTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3S/c1-12(15-18)10(14-16(2)11(12)17)7-4-5-9(20(3)19)8(13)6-7/h4-6,15,18H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one has a molecular weight of 299.33 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfinylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is sourced from PubChem (CID 118538398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).