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

C14H13F3N4O4 — CID 162312789

IUPACmethyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
SMILESCOC(=O)CC[n+]1ccc(-c2cccnn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N4O2.C2HF3O2/c1-18-12(17)5-8-16-7-4-10(9-14-16)11-3-2-6-13-15-11;3-2(4,5)1(6)7/h2-4,6-7,9H,5,8H2,1H3;(H,6,7)/q+1;/p-1
InChIKeySQJFUTFRYOVIAG-UHFFFAOYSA-M
MW358.28 g/mol
LogP-0.31
Rot. Bonds4

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

methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate (PubChem CID 162312789) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
PubChem CID162312789
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC Namemethyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate
SMILESCOC(=O)CC[n+]1ccc(-c2cccnn2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H13N4O2.C2HF3O2/c1-18-12(17)5-8-16-7-4-10(9-14-16)11-3-2-6-13-15-11;3-2(4,5)1(6)7/h2-4,6-7,9H,5,8H2,1H3;(H,6,7)/q+1;/p-1
InChIKeySQJFUTFRYOVIAG-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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Related Compounds

ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate
CID 158056012
3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499781
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 159463538
3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 154673322
2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 159289886
2-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethylsulfonylamino]acetic acid;2,2,2-trifluoroacetate
CID 154679377
methyl 2,2,2-trifluoroacetate;3-[4-(6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 142529998
methyl 3-(pyridazin-3-ylamino)propanoate
CID 62482435
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 160864555
1-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
CID 175549790
(2,2,2-trifluoroacetyl) 3-[4-(5-chloro-6-oxo-1H-pyrimidin-2-yl)pyridazin-1-ium-1-yl]propanoate
CID 137499845

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate (CID 162312789) is methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate is COC(=O)CC[n+]1ccc(-c2cccnn2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
The InChIKey is SQJFUTFRYOVIAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N4O2.C2HF3O2/c1-18-12(17)5-8-16-7-4-10(9-14-16)11-3-2-6-13-15-11;3-2(4,5)1(6)7/h2-4,6-7,9H,5,8H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of methyl 3-(4-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate?
methyl 3-(4-pyridazin-3-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-pyridazin-3-ylpyridazin-1-ium-1-yl)propanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 162312789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).