3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate

C13H23N2O8P — CID 23269797

IUPAC3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1(C(C)(O)P(=O)(OC)OC)CC(C)(C(=O)OC)N=N1
InChIInChI=1S/C13H23N2O8P/c1-7-23-10(17)13(12(3,18)24(19,21-5)22-6)8-11(2,14-15-13)9(16)20-4/h18H,7-8H2,1-6H3
InChIKeyQUWOACXHWCGDGH-UHFFFAOYSA-N
MW366.31 g/mol
LogP1.27
Rot. Bonds7

About 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate (PubChem CID 23269797) has the molecular formula C13H23N2O8P and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
PubChem CID23269797
Molecular FormulaC13H23N2O8P
Molecular Weight366.31 g/mol
Exact Mass366.12
IUPAC Name3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1(C(C)(O)P(=O)(OC)OC)CC(C)(C(=O)OC)N=N1
InChIInChI=1S/C13H23N2O8P/c1-7-23-10(17)13(12(3,18)24(19,21-5)22-6)8-11(2,14-15-13)9(16)20-4/h18H,7-8H2,1-6H3
InChIKeyQUWOACXHWCGDGH-UHFFFAOYSA-N
XLogP1.27
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate (CID 23269797) is 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate is CCOC(=O)C1(C(C)(O)P(=O)(OC)OC)CC(C)(C(=O)OC)N=N1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
The InChIKey is QUWOACXHWCGDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N2O8P/c1-7-23-10(17)13(12(3,18)24(19,21-5)22-6)8-11(2,14-15-13)9(16)20-4/h18H,7-8H2,1-6H3.
What are the key properties of 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate has a molecular weight of 366.31 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 23269797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).