4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one

C14H19N2O4P — CID 72947436

IUPAC4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCOP(=O)(OCC)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C14H19N2O4P/c1-4-19-21(18,20-5-2)13-11(3)15-16(14(13)17)12-9-7-6-8-10-12/h6-10,15H,4-5H2,1-3H3
InChIKeyYFWZVIGAVRJRPQ-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.37
Rot. Bonds6

About 4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one

4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 72947436) has the molecular formula C14H19N2O4P and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID72947436
Molecular FormulaC14H19N2O4P
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC Name4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCOP(=O)(OCC)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C14H19N2O4P/c1-4-19-21(18,20-5-2)13-11(3)15-16(14(13)17)12-9-7-6-8-10-12/h6-10,15H,4-5H2,1-3H3
InChIKeyYFWZVIGAVRJRPQ-UHFFFAOYSA-N
XLogP2.37
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.37
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-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 72947436) is 4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one is CCOP(=O)(OCC)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is YFWZVIGAVRJRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O4P/c1-4-19-21(18,20-5-2)13-11(3)15-16(14(13)17)12-9-7-6-8-10-12/h6-10,15H,4-5H2,1-3H3.
What are the key properties of 4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 310.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 72947436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).