4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one

C12H12F3N3O3S — CID 118538114

IUPAC4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one
SMILESCN1N=C(c2ccc(S(=O)C(F)(F)F)cc2)C(C)(NO)C1=O
InChIInChI=1S/C12H12F3N3O3S/c1-11(17-20)9(16-18(2)10(11)19)7-3-5-8(6-4-7)22(21)12(13,14)15/h3-6,17,20H,1-2H3
InChIKeyOWXVCUSMNKMEJL-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.23
Rot. Bonds3

About 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one

4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one (PubChem CID 118538114) has the molecular formula C12H12F3N3O3S and a molecular weight of 335.31 g/mol. Its IUPAC name is 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one
PubChem CID118538114
Molecular FormulaC12H12F3N3O3S
Molecular Weight335.31 g/mol
Exact Mass335.06
IUPAC Name4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one
SMILESCN1N=C(c2ccc(S(=O)C(F)(F)F)cc2)C(C)(NO)C1=O
InChIInChI=1S/C12H12F3N3O3S/c1-11(17-20)9(16-18(2)10(11)19)7-3-5-8(6-4-7)22(21)12(13,14)15/h3-6,17,20H,1-2H3
InChIKeyOWXVCUSMNKMEJL-UHFFFAOYSA-N
XLogP1.23
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.23
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 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one (CID 118538114) is 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one is CN1N=C(c2ccc(S(=O)C(F)(F)F)cc2)C(C)(NO)C1=O.
What is the InChIKey of 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one?
The InChIKey is OWXVCUSMNKMEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3S/c1-11(17-20)9(16-18(2)10(11)19)7-3-5-8(6-4-7)22(21)12(13,14)15/h3-6,17,20H,1-2H3.
What are the key properties of 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one?
4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one has a molecular weight of 335.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-2,4-dimethyl-5-[4-(trifluoromethylsulfinyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 118538114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).