3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane

C15H15F5N3O3+ — CID 142529983

IUPAC3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane
SMILESCOCC(F)(F)F.O=C(O)CC[n+]1ccc(-c2ncc(F)cc2F)cn1
InChIInChI=1S/C12H9F2N3O2.C3H5F3O/c13-9-5-10(14)12(15-7-9)8-1-3-17(16-6-8)4-2-11(18)19;1-7-2-3(4,5)6/h1,3,5-7H,2,4H2;2H2,1H3/p+1
InChIKeyVJTDWMRQEZXLFV-UHFFFAOYSA-O
MW380.29 g/mol
LogP2.38
Rot. Bonds5

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

3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane (PubChem CID 142529983) has the molecular formula C15H15F5N3O3+ and a molecular weight of 380.29 g/mol. Its IUPAC name is 3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane.

Molecular Properties

Compound Name3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane
PubChem CID142529983
Molecular FormulaC15H15F5N3O3+
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane
SMILESCOCC(F)(F)F.O=C(O)CC[n+]1ccc(-c2ncc(F)cc2F)cn1
InChIInChI=1S/C12H9F2N3O2.C3H5F3O/c13-9-5-10(14)12(15-7-9)8-1-3-17(16-6-8)4-2-11(18)19;1-7-2-3(4,5)6/h1,3,5-7H,2,4H2;2H2,1H3/p+1
InChIKeyVJTDWMRQEZXLFV-UHFFFAOYSA-O
XLogP2.38
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
2-[5-Pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 57861365
Ethyl 2-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 57861598
2-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 57861769
Ethyl 2-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 57861921
ethyl (E)-3-[2-(4-fluoropyridin-3-yl)-6-(trifluoromethyl)pyridin-3-yl]prop-2-enoate
CID 59598258
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]methyl]butanoic acid
CID 67107204
Ethyl 3-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]propanoate
CID 67107206
Ethyl 3-[2-(4-fluoropyridin-3-yl)-6-(trifluoromethyl)pyridin-3-yl]prop-2-enoate
CID 68785066
(E)-3-[2-(4-fluoro-3-pyridinyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68785836

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane?
The IUPAC name of 3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane (CID 142529983) is 3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane.
What is the SMILES notation for 3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane?
The canonical SMILES for 3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane is COCC(F)(F)F.O=C(O)CC[n+]1ccc(-c2ncc(F)cc2F)cn1.
What is the InChIKey of 3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane?
The InChIKey is VJTDWMRQEZXLFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9F2N3O2.C3H5F3O/c13-9-5-10(14)12(15-7-9)8-1-3-17(16-6-8)4-2-11(18)19;1-7-2-3(4,5)6/h1,3,5-7H,2,4H2;2H2,1H3/p+1.
What are the key properties of 3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane?
3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane has a molecular weight of 380.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane is sourced from PubChem (CID 142529983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).