ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate

C18H15F3N2O2 — CID 71477870

IUPACethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cc2cccnn2c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O2/c1-2-25-17(24)15-11-14-7-4-8-22-23(14)16(15)10-12-5-3-6-13(9-12)18(19,20)21/h3-9,11H,2,10H2,1H3
InChIKeyMZXFLISAJUWBBB-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.12
Rot. Bonds4

About ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 71477870) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID71477870
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Nameethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cc2cccnn2c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O2/c1-2-25-17(24)15-11-14-7-4-8-22-23(14)16(15)10-12-5-3-6-13(9-12)18(19,20)21/h3-9,11H,2,10H2,1H3
InChIKeyMZXFLISAJUWBBB-UHFFFAOYSA-N
XLogP4.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate
CID 156735657
ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 88925181
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate
CID 162621143
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl 7-carbamoylpyrrolo[1,2-b]pyridazine-5-carboxylate
CID 121224109
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate (CID 71477870) is ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cc2cccnn2c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is MZXFLISAJUWBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-2-25-17(24)15-11-14-7-4-8-22-23(14)16(15)10-12-5-3-6-13(9-12)18(19,20)21/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 71477870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).