methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate

C14H13F3N4O4 — CID 137499878

IUPACmethyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
SMILESCOC(=O)CC[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N4O2.C2HF3O2/c1-18-11(17)4-8-16-7-3-10(9-15-16)12-13-5-2-6-14-12;3-2(4,5)1(6)7/h2-3,5-7,9H,4,8H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyXYQDDRFFSYCUIY-UHFFFAOYSA-M
MW358.28 g/mol
LogP-0.31
Rot. Bonds4

About methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate

methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate (PubChem CID 137499878) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
PubChem CID137499878
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC Namemethyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
SMILESCOC(=O)CC[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N4O2.C2HF3O2/c1-18-11(17)4-8-16-7-3-10(9-15-16)12-13-5-2-6-14-12;3-2(4,5)1(6)7/h2-3,5-7,9H,4,8H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyXYQDDRFFSYCUIY-UHFFFAOYSA-M
XLogP-0.31
TPSA108.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate (CID 137499878) is methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate is COC(=O)CC[n+]1ccc(-c2ncccn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
The InChIKey is XYQDDRFFSYCUIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N4O2.C2HF3O2/c1-18-11(17)4-8-16-7-3-10(9-15-16)12-13-5-2-6-14-12;3-2(4,5)1(6)7/h2-3,5-7,9H,4,8H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate has a molecular weight of 358.28 g/mol, XLogP of -0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 137499878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).