ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate

C17H18F3N3O7 — CID 158056012

IUPACethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate
SMILESCCOC(=O)c1oc(-c2cc[n+](CCC(=O)OC)nc2)nc1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H18N3O5.C2HF3O2/c1-4-22-15(20)13-10(2)17-14(23-13)11-5-7-18(16-9-11)8-6-12(19)21-3;3-2(4,5)1(6)7/h5,7,9H,4,6,8H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyBNSXLUUFKKQKMI-UHFFFAOYSA-M
MW433.34 g/mol
LogP0.37
Rot. Bonds6

About ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate

ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate (PubChem CID 158056012) has the molecular formula C17H18F3N3O7 and a molecular weight of 433.34 g/mol. Its IUPAC name is ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate
PubChem CID158056012
Molecular FormulaC17H18F3N3O7
Molecular Weight433.34 g/mol
Exact Mass433.11
IUPAC Nameethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate
SMILESCCOC(=O)c1oc(-c2cc[n+](CCC(=O)OC)nc2)nc1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H18N3O5.C2HF3O2/c1-4-22-15(20)13-10(2)17-14(23-13)11-5-7-18(16-9-11)8-6-12(19)21-3;3-2(4,5)1(6)7/h5,7,9H,4,6,8H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyBNSXLUUFKKQKMI-UHFFFAOYSA-M
XLogP0.37
TPSA135.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of 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) is ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate is CCOC(=O)c1oc(-c2cc[n+](CCC(=O)OC)nc2)nc1C.O=C([O-])C(F)(F)F.
What is the InChIKey of ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is BNSXLUUFKKQKMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N3O5.C2HF3O2/c1-4-22-15(20)13-10(2)17-14(23-13)11-5-7-18(16-9-11)8-6-12(19)21-3;3-2(4,5)1(6)7/h5,7,9H,4,6,8H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate?
ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 433.34 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-methoxy-3-oxopropyl)pyridazin-1-ium-4-yl]-4-methyl-1,3-oxazole-5-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 158056012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).