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

C12H14FN3O4S — CID 118538375

IUPAC5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2ccc(S(C)(=O)=O)c(F)c2)C(C)(NO)C1=O
InChIInChI=1S/C12H14FN3O4S/c1-12(15-18)10(14-16(2)11(12)17)7-4-5-9(8(13)6-7)21(3,19)20/h4-6,15,18H,1-3H3
InChIKeyHFZXXBFKQRSPSU-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.14
Rot. Bonds3

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

5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (PubChem CID 118538375) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
PubChem CID118538375
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2ccc(S(C)(=O)=O)c(F)c2)C(C)(NO)C1=O
InChIInChI=1S/C12H14FN3O4S/c1-12(15-18)10(14-16(2)11(12)17)7-4-5-9(8(13)6-7)21(3,19)20/h4-6,15,18H,1-3H3
InChIKeyHFZXXBFKQRSPSU-UHFFFAOYSA-N
XLogP0.14
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The IUPAC name of 5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (CID 118538375) is 5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The canonical SMILES for 5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is CN1N=C(c2ccc(S(C)(=O)=O)c(F)c2)C(C)(NO)C1=O.
What is the InChIKey of 5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The InChIKey is HFZXXBFKQRSPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4S/c1-12(15-18)10(14-16(2)11(12)17)7-4-5-9(8(13)6-7)21(3,19)20/h4-6,15,18H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one has a molecular weight of 315.33 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is sourced from PubChem (CID 118538375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).