4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one

C12H15N2O4P — CID 11822078

IUPAC4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCOP(=O)(OC)c1c[nH]n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C12H15N2O4P/c1-9-5-4-6-10(7-9)14-12(15)11(8-13-14)19(16,17-2)18-3/h4-8,13H,1-3H3
InChIKeyHRDZESPOCHTDFN-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.59
Rot. Bonds4

About 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one

4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one (PubChem CID 11822078) has the molecular formula C12H15N2O4P and a molecular weight of 282.24 g/mol. Its IUPAC name is 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one
PubChem CID11822078
Molecular FormulaC12H15N2O4P
Molecular Weight282.24 g/mol
Exact Mass282.08
IUPAC Name4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCOP(=O)(OC)c1c[nH]n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C12H15N2O4P/c1-9-5-4-6-10(7-9)14-12(15)11(8-13-14)19(16,17-2)18-3/h4-8,13H,1-3H3
InChIKeyHRDZESPOCHTDFN-UHFFFAOYSA-N
XLogP1.59
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one (CID 11822078) is 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one is COP(=O)(OC)c1c[nH]n(-c2cccc(C)c2)c1=O.
What is the InChIKey of 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is HRDZESPOCHTDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O4P/c1-9-5-4-6-10(7-9)14-12(15)11(8-13-14)19(16,17-2)18-3/h4-8,13H,1-3H3.
What are the key properties of 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one?
4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 282.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethoxyphosphoryl-2-(3-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 11822078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).