2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole

C13H19N3O4P+ — CID 139554989

IUPAC2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole
SMILESCCOP(=O)(CC[n+]1ccc(-c2ncco2)cn1)OCC
InChIInChI=1S/C13H19N3O4P/c1-3-19-21(17,20-4-2)10-8-16-7-5-12(11-15-16)13-14-6-9-18-13/h5-7,9,11H,3-4,8,10H2,1-2H3/q+1
InChIKeyGYMPQGSSZDCEIE-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.29
Rot. Bonds8

About 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole

2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole (PubChem CID 139554989) has the molecular formula C13H19N3O4P+ and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole
PubChem CID139554989
Molecular FormulaC13H19N3O4P+
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole
SMILESCCOP(=O)(CC[n+]1ccc(-c2ncco2)cn1)OCC
InChIInChI=1S/C13H19N3O4P/c1-3-19-21(17,20-4-2)10-8-16-7-5-12(11-15-16)13-14-6-9-18-13/h5-7,9,11H,3-4,8,10H2,1-2H3/q+1
InChIKeyGYMPQGSSZDCEIE-UHFFFAOYSA-N
XLogP2.29
TPSA78.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid
CID 156626132
3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162334019
1-[[ethoxy(methoxy)phosphoryl]methyl]-4-pyrimidin-4-ylpyridazin-1-ium
CID 166830163
2-(4-butoxyphenyl)-1,3-oxazole
CID 69161830
2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium
CID 175163505
1-(dimethoxyphosphorylmethyl)-4-pyrimidin-4-ylpyridazin-1-ium
CID 149473433
4-[[4-[1-(2-diethoxyphosphorylethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzaldehyde dibromide
CID 56957459
N-(2-diethoxyphosphorylethyl)-2-phenylpyrimidine-5-carboxamide
CID 59805822
2-(2-diethoxyphosphorylethyl)pyridine
CID 11128503
2-(6-propan-2-yl-3-pyridinyl)-1,3-oxazole
CID 89273799
methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 152916691
4-(6-diethoxyphosphorylhexoxy)phenol
CID 5271417

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole?
The IUPAC name of 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole (CID 139554989) is 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole.
What is the SMILES notation for 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole?
The canonical SMILES for 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole is CCOP(=O)(CC[n+]1ccc(-c2ncco2)cn1)OCC.
What is the InChIKey of 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole?
The InChIKey is GYMPQGSSZDCEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4P/c1-3-19-21(17,20-4-2)10-8-16-7-5-12(11-15-16)13-14-6-9-18-13/h5-7,9,11H,3-4,8,10H2,1-2H3/q+1.
What are the key properties of 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole?
2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole has a molecular weight of 312.29 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole is sourced from PubChem (CID 139554989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).