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

C13H14F3N3O4S — CID 118538465

IUPAC4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCN1N=C(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)C(C)(NO)C1=O
InChIInChI=1S/C13H14F3N3O4S/c1-12(18-21)10(17-19(2)11(12)20)7-4-5-9(24(3,22)23)8(6-7)13(14,15)16/h4-6,18,21H,1-3H3
InChIKeyYELMHBUUHXYKAD-UHFFFAOYSA-N
MW365.33 g/mol
LogP1.02
Rot. Bonds3

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

4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 118538465) has the molecular formula C13H14F3N3O4S and a molecular weight of 365.33 g/mol. Its IUPAC name is 4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one
PubChem CID118538465
Molecular FormulaC13H14F3N3O4S
Molecular Weight365.33 g/mol
Exact Mass365.07
IUPAC Name4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCN1N=C(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)C(C)(NO)C1=O
InChIInChI=1S/C13H14F3N3O4S/c1-12(18-21)10(17-19(2)11(12)20)7-4-5-9(24(3,22)23)8(6-7)13(14,15)16/h4-6,18,21H,1-3H3
InChIKeyYELMHBUUHXYKAD-UHFFFAOYSA-N
XLogP1.02
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 51.02
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 4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one (CID 118538465) is 4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one is CN1N=C(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)C(C)(NO)C1=O.
What is the InChIKey of 4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one?
The InChIKey is YELMHBUUHXYKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4S/c1-12(18-21)10(17-19(2)11(12)20)7-4-5-9(24(3,22)23)8(6-7)13(14,15)16/h4-6,18,21H,1-3H3.
What are the key properties of 4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one?
4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one has a molecular weight of 365.33 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-2,4-dimethyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 118538465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).