2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine

C19H22FN5O2 — CID 46911116

IUPAC2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2nc3c(N4CC(OC)C4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C19H22FN5O2/c1-5-27-13-6-7-16(15(20)8-13)25-12(3)17-11(2)21-22-19(18(17)23-25)24-9-14(10-24)26-4/h6-8,14H,5,9-10H2,1-4H3
InChIKeyXCEJVZUIMKOKDS-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.81
Rot. Bonds5

About 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine

2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine (PubChem CID 46911116) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
PubChem CID46911116
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2nc3c(N4CC(OC)C4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C19H22FN5O2/c1-5-27-13-6-7-16(15(20)8-13)25-12(3)17-11(2)21-22-19(18(17)23-25)24-9-14(10-24)26-4/h6-8,14H,5,9-10H2,1-4H3
InChIKeyXCEJVZUIMKOKDS-UHFFFAOYSA-N
XLogP2.81
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine (CID 46911116) is 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine is CCOc1ccc(-n2nc3c(N4CC(OC)C4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine?
The InChIKey is XCEJVZUIMKOKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-5-27-13-6-7-16(15(20)8-13)25-12(3)17-11(2)21-22-19(18(17)23-25)24-9-14(10-24)26-4/h6-8,14H,5,9-10H2,1-4H3.
What are the key properties of 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine?
2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine has a molecular weight of 371.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-fluorophenyl)-7-(3-methoxyazetidin-1-yl)-3,4-dimethylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 46911116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).