3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate

C18H16F3N4O4+ — CID 154673329

IUPAC3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2cc3ccccc3nn2)cn1
InChIInChI=1S/C15H12N4O2.C3H3F3O2/c20-15(21)6-8-19-7-5-12(10-16-19)14-9-11-3-1-2-4-13(11)17-18-14;1-8-2(7)3(4,5)6/h1-5,7,9-10H,6,8H2;1H3/p+1
InChIKeyUECWRXIAKVWTNN-UHFFFAOYSA-O
MW409.34 g/mol
LogP2.18
Rot. Bonds4

About 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate

3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate (PubChem CID 154673329) has the molecular formula C18H16F3N4O4+ and a molecular weight of 409.34 g/mol. Its IUPAC name is 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate
PubChem CID154673329
Molecular FormulaC18H16F3N4O4+
Molecular Weight409.34 g/mol
Exact Mass409.11
IUPAC Name3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2cc3ccccc3nn2)cn1
InChIInChI=1S/C15H12N4O2.C3H3F3O2/c20-15(21)6-8-19-7-5-12(10-16-19)14-9-11-3-1-2-4-13(11)17-18-14;1-8-2(7)3(4,5)6/h1-5,7,9-10H,6,8H2;1H3/p+1
InChIKeyUECWRXIAKVWTNN-UHFFFAOYSA-O
XLogP2.18
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Pyridazin-3-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499800
(2,2,2-Trifluoroacetyl) 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate
CID 137499802
3-[4-(5-Methyl-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
CID 142529902
1,1,1-Trifluoro-2-methoxyethane;3-[4-[3-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
CID 142529946
3-[4-(3,5-Difluoro-2-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid;1,1,1-trifluoro-2-methoxyethane
CID 142529983
Ethyl 3-[4-(6-cyano-2-quinolin-7-ylpyridin-3-yl)pyrazol-1-yl]-2,2-difluoropropanoate
CID 151007973
Methyl 4-cinnolin-2-ium-2-ylbutanoate;2,2,2-trifluoroacetate
CID 153614474
3-Cinnolin-2-ium-2-yl-2,2-dimethylpropanoic acid;methyl 2,2,2-trifluoroacetate
CID 153614477
2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;methyl 2,2,2-trifluoroacetate
CID 153614481
4-Cinnolin-2-ium-2-ylbutanoic acid;methyl 2,2,2-trifluoroacetate
CID 153614510
3-Cinnolin-2-ium-2-ylpropan-1-ol;methyl 2,2,2-trifluoroacetate
CID 153614519
3-Cinnolin-2-ium-2-ylbutanoic acid;2,2,2-trifluoroacetate
CID 153614530

Frequently Asked Questions

What is the IUPAC name of 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate (CID 154673329) is 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.O=C(O)CC[n+]1ccc(-c2cc3ccccc3nn2)cn1.
What is the InChIKey of 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate?
The InChIKey is UECWRXIAKVWTNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N4O2.C3H3F3O2/c20-15(21)6-8-19-7-5-12(10-16-19)14-9-11-3-1-2-4-13(11)17-18-14;1-8-2(7)3(4,5)6/h1-5,7,9-10H,6,8H2;1H3/p+1.
What are the key properties of 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate?
3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate has a molecular weight of 409.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 154673329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).