2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one

C12H15N2O4P — CID 11808136

IUPAC2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one
SMILESCOP(=O)(OC)c1c[nH]n(Cc2ccccc2)c1=O
InChIInChI=1S/C12H15N2O4P/c1-17-19(16,18-2)11-8-13-14(12(11)15)9-10-6-4-3-5-7-10/h3-8,13H,9H2,1-2H3
InChIKeyJHWZECHVRHAPHF-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.34
Rot. Bonds5

About 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one

2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one (PubChem CID 11808136) has the molecular formula C12H15N2O4P and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one
PubChem CID11808136
Molecular FormulaC12H15N2O4P
Molecular Weight282.24 g/mol
Exact Mass282.08
IUPAC Name2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one
SMILESCOP(=O)(OC)c1c[nH]n(Cc2ccccc2)c1=O
InChIInChI=1S/C12H15N2O4P/c1-17-19(16,18-2)11-8-13-14(12(11)15)9-10-6-4-3-5-7-10/h3-8,13H,9H2,1-2H3
InChIKeyJHWZECHVRHAPHF-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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Related Compounds

CID 3704386
CID 3704386
CID 10313333
CID 10313333
CID 174976059
CID 174976059
CID 130166108
CID 130166108
CID 13933955
CID 13933955
CID 20062094
CID 20062094
CID 69013185
CID 69013185
CID 69016329
CID 69016329
CID 90029535
CID 90029535
CID 141720703
CID 141720703
CID 11098001
CID 11098001
CID 11822078
CID 11822078

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one?
The IUPAC name of 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one (CID 11808136) is 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one.
What is the SMILES notation for 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one?
The canonical SMILES for 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one is COP(=O)(OC)c1c[nH]n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one?
The InChIKey is JHWZECHVRHAPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O4P/c1-17-19(16,18-2)11-8-13-14(12(11)15)9-10-6-4-3-5-7-10/h3-8,13H,9H2,1-2H3.
What are the key properties of 2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-one?
2-benzyl-4-dimethoxyphosphoryl-1H-pyrazol-3-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-3-one is sourced from PubChem (CID 11808136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).