4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one

C14H19N3O4S — CID 118538344

IUPAC4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one
SMILESCC(C)S(=O)(=O)c1ccc(C2=NN(C)C(=O)C2(C)NO)cc1
InChIInChI=1S/C14H19N3O4S/c1-9(2)22(20,21)11-7-5-10(6-8-11)12-14(3,16-19)13(18)17(4)15-12/h5-9,16,19H,1-4H3
InChIKeyNUZGPEXTHZCJKZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.78
Rot. Bonds4

About 4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one

4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one (PubChem CID 118538344) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one
PubChem CID118538344
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one
SMILESCC(C)S(=O)(=O)c1ccc(C2=NN(C)C(=O)C2(C)NO)cc1
InChIInChI=1S/C14H19N3O4S/c1-9(2)22(20,21)11-7-5-10(6-8-11)12-14(3,16-19)13(18)17(4)15-12/h5-9,16,19H,1-4H3
InChIKeyNUZGPEXTHZCJKZ-UHFFFAOYSA-N
XLogP0.78
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.78
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-propan-2-ylsulfonylphenyl)pyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one (CID 118538344) is 4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one is CC(C)S(=O)(=O)c1ccc(C2=NN(C)C(=O)C2(C)NO)cc1.
What is the InChIKey of 4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one?
The InChIKey is NUZGPEXTHZCJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-9(2)22(20,21)11-7-5-10(6-8-11)12-14(3,16-19)13(18)17(4)15-12/h5-9,16,19H,1-4H3.
What are the key properties of 4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one?
4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one has a molecular weight of 325.39 g/mol, XLogP of 0.78, 4 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-propan-2-ylsulfonylphenyl)pyrazol-3-one is sourced from PubChem (CID 118538344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).