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

C14H19F3N3O4+ — CID 154674187

IUPAC1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.CN(C)C(=O)CC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C10H13N3O3.C4H5F3O/c1-12(2)9(14)4-6-13-5-3-8(7-11-13)10(15)16;1-3(8-2)4(5,6)7/h3,5,7H,4,6H2,1-2H3;1H2,2H3/p+1
InChIKeyAOMKBUKDCQTOGI-UHFFFAOYSA-O
MW350.32 g/mol
LogP1.25
Rot. Bonds5

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

1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (PubChem CID 154674187) has the molecular formula C14H19F3N3O4+ and a molecular weight of 350.32 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.

Molecular Properties

Compound Name1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
PubChem CID154674187
Molecular FormulaC14H19F3N3O4+
Molecular Weight350.32 g/mol
Exact Mass350.13
IUPAC Name1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.CN(C)C(=O)CC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C10H13N3O3.C4H5F3O/c1-12(2)9(14)4-6-13-5-3-8(7-11-13)10(15)16;1-3(8-2)4(5,6)7/h3,5,7H,4,6H2,1-2H3;1H2,2H3/p+1
InChIKeyAOMKBUKDCQTOGI-UHFFFAOYSA-O
XLogP1.25
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
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-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The IUPAC name of 1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (CID 154674187) is 1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.
What is the SMILES notation for 1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The canonical SMILES for 1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is C=C(OC)C(F)(F)F.CN(C)C(=O)CC[n+]1ccc(C(=O)O)cn1.
What is the InChIKey of 1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The InChIKey is AOMKBUKDCQTOGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N3O3.C4H5F3O/c1-12(2)9(14)4-6-13-5-3-8(7-11-13)10(15)16;1-3(8-2)4(5,6)7/h3,5,7H,4,6H2,1-2H3;1H2,2H3/p+1.
What are the key properties of 1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene has a molecular weight of 350.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-3-oxopropyl]pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is sourced from PubChem (CID 154674187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).