3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene

C17H19F3N3O3+ — CID 142529902

IUPAC3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.Cc1ccc(-c2cc[n+](CCC(=O)O)nc2)nc1
InChIInChI=1S/C13H13N3O2.C4H5F3O/c1-10-2-3-12(14-8-10)11-4-6-16(15-9-11)7-5-13(17)18;1-3(8-2)4(5,6)7/h2-4,6,8-9H,5,7H2,1H3;1H2,2H3/p+1
InChIKeyHVXVIVDSTMVLAW-UHFFFAOYSA-O
MW370.35 g/mol
LogP2.92
Rot. Bonds5

About 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene

3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (PubChem CID 142529902) has the molecular formula C17H19F3N3O3+ and a molecular weight of 370.35 g/mol. Its IUPAC name is 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.

Molecular Properties

Compound Name3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
PubChem CID142529902
Molecular FormulaC17H19F3N3O3+
Molecular Weight370.35 g/mol
Exact Mass370.14
IUPAC Name3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.Cc1ccc(-c2cc[n+](CCC(=O)O)nc2)nc1
InChIInChI=1S/C13H13N3O2.C4H5F3O/c1-10-2-3-12(14-8-10)11-4-6-16(15-9-11)7-5-13(17)18;1-3(8-2)4(5,6)7/h2-4,6,8-9H,5,7H2,1H3;1H2,2H3/p+1
InChIKeyHVXVIVDSTMVLAW-UHFFFAOYSA-O
XLogP2.92
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.92
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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Related Compounds

2-[4-[3-(4-Fluorophenyl)-1-methylpyrazol-5-yl]-1-(2-phenylethyl)piperidin-4-yl]pyridine;2,2,2-trifluoroacetic acid
CID 86276247
[2-Pyridin-3-yl-6-(trifluoromethyl)pyridin-4-yl]methanamine;2,2,2-trifluoroacetic acid
CID 122516969
Methyl 4-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]butanoate
CID 57028736
2-[5-Pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 57861365
2-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 57861769
2-[5-[(4-Fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]propanoic acid
CID 67092292
2-[3-(4-Fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]-2-methylpropanoic acid
CID 67106499
4-[3-(4-Fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]butanoic acid
CID 67106631
2-[[3-(4-Fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]methyl]butanoic acid
CID 67107204
Ethyl 3-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]propanoate
CID 67107206
4-(1,1-Difluoroethyl)-6-methyl-3-pyridin-3-ylpyridazine
CID 117865261
3-(4-Pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499781

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The IUPAC name of 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (CID 142529902) is 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.
What is the SMILES notation for 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The canonical SMILES for 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is C=C(OC)C(F)(F)F.Cc1ccc(-c2cc[n+](CCC(=O)O)nc2)nc1.
What is the InChIKey of 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The InChIKey is HVXVIVDSTMVLAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13N3O2.C4H5F3O/c1-10-2-3-12(14-8-10)11-4-6-16(15-9-11)7-5-13(17)18;1-3(8-2)4(5,6)7/h2-4,6,8-9H,5,7H2,1H3;1H2,2H3/p+1.
What are the key properties of 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene has a molecular weight of 370.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is sourced from PubChem (CID 142529902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).