2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one

C12H15N2O4P — CID 11098001

IUPAC2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one
SMILESCOP(=O)(OC)c1cn(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H15N2O4P/c1-17-19(16,18-2)11-9-14(13-12(11)15)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeyJNGWCYIOERROKW-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.34
Rot. Bonds5

About 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one

2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one (PubChem CID 11098001) has the molecular formula C12H15N2O4P and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one
PubChem CID11098001
Molecular FormulaC12H15N2O4P
Molecular Weight282.24 g/mol
Exact Mass282.08
IUPAC Name2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one
SMILESCOP(=O)(OC)c1cn(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C12H15N2O4P/c1-17-19(16,18-2)11-9-14(13-12(11)15)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeyJNGWCYIOERROKW-UHFFFAOYSA-N
XLogP1.34
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.34
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 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one?
The IUPAC name of 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one (CID 11098001) is 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one.
What is the SMILES notation for 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one?
The canonical SMILES for 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one is COP(=O)(OC)c1cn(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one?
The InChIKey is JNGWCYIOERROKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O4P/c1-17-19(16,18-2)11-9-14(13-12(11)15)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,15).
What are the key properties of 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one?
2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one has a molecular weight of 282.24 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-5-one is sourced from PubChem (CID 11098001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).