ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate

C20H16F3N3O2 — CID 69308143

IUPACethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn2c(CC)ccc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C20H16F3N3O2/c1-3-14-9-10-15-16(13-7-5-12(11-24)6-8-13)17(19(27)28-4-2)18(20(21,22)23)25-26(14)15/h5-10H,3-4H2,1-2H3
InChIKeyVLSYXMZITRYREM-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.63
Rot. Bonds4

About ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 69308143) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID69308143
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Nameethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nn2c(CC)ccc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C20H16F3N3O2/c1-3-14-9-10-15-16(13-7-5-12(11-24)6-8-13)17(19(27)28-4-2)18(20(21,22)23)25-26(14)15/h5-10H,3-4H2,1-2H3
InChIKeyVLSYXMZITRYREM-UHFFFAOYSA-N
XLogP4.63
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 69308143) is ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nn2c(CC)ccc2c1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is VLSYXMZITRYREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-3-14-9-10-15-16(13-7-5-12(11-24)6-8-13)17(19(27)28-4-2)18(20(21,22)23)25-26(14)15/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 387.36 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-7-ethyl-2-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 69308143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).