1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene

C13H17F3N3O4+ — CID 154674183

IUPAC1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.CNC(=O)CC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C9H11N3O3.C4H5F3O/c1-10-8(13)3-5-12-4-2-7(6-11-12)9(14)15;1-3(8-2)4(5,6)7/h2,4,6H,3,5H2,1H3,(H-,10,13,14,15);1H2,2H3/p+1
InChIKeyRPWDARNGSMTDEH-UHFFFAOYSA-O
MW336.29 g/mol
LogP0.91
Rot. Bonds5

About 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene

1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (PubChem CID 154674183) has the molecular formula C13H17F3N3O4+ and a molecular weight of 336.29 g/mol. Its IUPAC name is 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.

Molecular Properties

Compound Name1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
PubChem CID154674183
Molecular FormulaC13H17F3N3O4+
Molecular Weight336.29 g/mol
Exact Mass336.12
IUPAC Name1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.CNC(=O)CC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C9H11N3O3.C4H5F3O/c1-10-8(13)3-5-12-4-2-7(6-11-12)9(14)15;1-3(8-2)4(5,6)7/h2,4,6H,3,5H2,1H3,(H-,10,13,14,15);1H2,2H3/p+1
InChIKeyRPWDARNGSMTDEH-UHFFFAOYSA-O
XLogP0.91
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The IUPAC name of 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (CID 154674183) is 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.
What is the SMILES notation for 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The canonical SMILES for 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is C=C(OC)C(F)(F)F.CNC(=O)CC[n+]1ccc(C(=O)O)cn1.
What is the InChIKey of 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The InChIKey is RPWDARNGSMTDEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N3O3.C4H5F3O/c1-10-8(13)3-5-12-4-2-7(6-11-12)9(14)15;1-3(8-2)4(5,6)7/h2,4,6H,3,5H2,1H3,(H-,10,13,14,15);1H2,2H3/p+1.
What are the key properties of 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene has a molecular weight of 336.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is sourced from PubChem (CID 154674183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).