2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate

C11H15F3N3O6P — CID 163568837

IUPAC2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate
SMILESCCNC(=O)c1cc[n+](CCP(=O)(O)O)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H14N3O4P.C2HF3O2/c1-2-10-9(13)8-3-4-12(11-7-8)5-6-17(14,15)16;3-2(4,5)1(6)7/h3-4,7H,2,5-6H2,1H3,(H2-,10,13,14,15,16);(H,6,7)
InChIKeyONZODAWKLWUNBT-UHFFFAOYSA-N
MW373.22 g/mol
LogP-1.40
Rot. Bonds5

About 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate

2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate (PubChem CID 163568837) has the molecular formula C11H15F3N3O6P and a molecular weight of 373.22 g/mol. Its IUPAC name is 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate
PubChem CID163568837
Molecular FormulaC11H15F3N3O6P
Molecular Weight373.22 g/mol
Exact Mass373.07
IUPAC Name2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate
SMILESCCNC(=O)c1cc[n+](CCP(=O)(O)O)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H14N3O4P.C2HF3O2/c1-2-10-9(13)8-3-4-12(11-7-8)5-6-17(14,15)16;3-2(4,5)1(6)7/h3-4,7H,2,5-6H2,1H3,(H2-,10,13,14,15,16);(H,6,7)
InChIKeyONZODAWKLWUNBT-UHFFFAOYSA-N
XLogP-1.40
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
CID 146616537
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid
CID 147982171
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
2-amino-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146572031
(2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 163729329
3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163685190
N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate
CID 146615841
3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163763229
3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146616223
6-chloro-N-ethylpyridine-3-carboxamide
CID 819370
2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 146616525

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate (CID 163568837) is 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate is CCNC(=O)c1cc[n+](CCP(=O)(O)O)nc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate?
The InChIKey is ONZODAWKLWUNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3O4P.C2HF3O2/c1-2-10-9(13)8-3-4-12(11-7-8)5-6-17(14,15)16;3-2(4,5)1(6)7/h3-4,7H,2,5-6H2,1H3,(H2-,10,13,14,15,16);(H,6,7).
What are the key properties of 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate?
2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate has a molecular weight of 373.22 g/mol, XLogP of -1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 163568837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).