ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate

C12H15F3N2O3 — CID 134912986

IUPACethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-5-19-10(18)9-7(12(13,14)15)6-8(16-17-9)20-11(2,3)4/h6H,5H2,1-4H3
InChIKeyIYMQKZKJSKZKNO-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.85
Rot. Bonds3

About ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate

ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate (PubChem CID 134912986) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate
PubChem CID134912986
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Nameethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-5-19-10(18)9-7(12(13,14)15)6-8(16-17-9)20-11(2,3)4/h6H,5H2,1-4H3
InChIKeyIYMQKZKJSKZKNO-UHFFFAOYSA-N
XLogP2.85
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate (CID 134912986) is ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate is CCOC(=O)c1nnc(OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate?
The InChIKey is IYMQKZKJSKZKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-5-19-10(18)9-7(12(13,14)15)6-8(16-17-9)20-11(2,3)4/h6H,5H2,1-4H3.
What are the key properties of ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate?
ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate has a molecular weight of 292.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 134912986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).