4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one

C12H15N3O3 — CID 118538020

IUPAC4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one
SMILESCOc1ccc(C2(NO)C(=O)N(C)N=C2C)cc1
InChIInChI=1S/C12H15N3O3/c1-8-12(14-17,11(16)15(2)13-8)9-4-6-10(18-3)7-5-9/h4-7,14,17H,1-3H3
InChIKeyDKPGKBXZBMOKAI-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.72
Rot. Bonds3

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

4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one (PubChem CID 118538020) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one
PubChem CID118538020
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one
SMILESCOc1ccc(C2(NO)C(=O)N(C)N=C2C)cc1
InChIInChI=1S/C12H15N3O3/c1-8-12(14-17,11(16)15(2)13-8)9-4-6-10(18-3)7-5-9/h4-7,14,17H,1-3H3
InChIKeyDKPGKBXZBMOKAI-UHFFFAOYSA-N
XLogP0.72
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.72
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)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one (CID 118538020) is 4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one is COc1ccc(C2(NO)C(=O)N(C)N=C2C)cc1.
What is the InChIKey of 4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one?
The InChIKey is DKPGKBXZBMOKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-12(14-17,11(16)15(2)13-8)9-4-6-10(18-3)7-5-9/h4-7,14,17H,1-3H3.
What are the key properties of 4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one?
4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one has a molecular weight of 249.27 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-one is sourced from PubChem (CID 118538020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).