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

C12H13F2N3O4S — CID 118537929

IUPAC5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2cc(F)c(S(C)(=O)=O)c(F)c2)C(C)(NO)C1=O
InChIInChI=1S/C12H13F2N3O4S/c1-12(16-19)10(15-17(2)11(12)18)6-4-7(13)9(8(14)5-6)22(3,20)21/h4-5,16,19H,1-3H3
InChIKeyPCSDNRIOSBRARL-UHFFFAOYSA-N
MW333.32 g/mol
LogP0.28
Rot. Bonds3

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

5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (PubChem CID 118537929) has the molecular formula C12H13F2N3O4S and a molecular weight of 333.32 g/mol. Its IUPAC name is 5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
PubChem CID118537929
Molecular FormulaC12H13F2N3O4S
Molecular Weight333.32 g/mol
Exact Mass333.06
IUPAC Name5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2cc(F)c(S(C)(=O)=O)c(F)c2)C(C)(NO)C1=O
InChIInChI=1S/C12H13F2N3O4S/c1-12(16-19)10(15-17(2)11(12)18)6-4-7(13)9(8(14)5-6)22(3,20)21/h4-5,16,19H,1-3H3
InChIKeyPCSDNRIOSBRARL-UHFFFAOYSA-N
XLogP0.28
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.28
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-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The IUPAC name of 5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (CID 118537929) is 5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.
What is the SMILES notation for 5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The canonical SMILES for 5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is CN1N=C(c2cc(F)c(S(C)(=O)=O)c(F)c2)C(C)(NO)C1=O.
What is the InChIKey of 5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The InChIKey is PCSDNRIOSBRARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O4S/c1-12(16-19)10(15-17(2)11(12)18)6-4-7(13)9(8(14)5-6)22(3,20)21/h4-5,16,19H,1-3H3.
What are the key properties of 5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one has a molecular weight of 333.32 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoro-4-methylsulfonylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is sourced from PubChem (CID 118537929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).