5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

C14H12F3N3O2 — CID 154825842

IUPAC5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C14H12F3N3O2/c1-22-11-4-2-3-8-6-20(7-9(8)11)10-5-18-19-13(21)12(10)14(15,16)17/h2-5,12H,6-7H2,1H3
InChIKeyCQUDPCHHWUWLKD-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.02
Rot. Bonds2

About 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825842) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825842
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCOc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C14H12F3N3O2/c1-22-11-4-2-3-8-6-20(7-9(8)11)10-5-18-19-13(21)12(10)14(15,16)17/h2-5,12H,6-7H2,1H3
InChIKeyCQUDPCHHWUWLKD-UHFFFAOYSA-N
XLogP3.02
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10550105, Example 1
CID 154825668
US10550105, Example 2
CID 154825669
US10550105, Example 4
CID 154825671
US10550105, Example 5
CID 154825672
US10550105, Example 21
CID 154825689
US10550105, Example 22
CID 154825690
US10550105, Example 170
CID 154825848
US10550105, Example 174
CID 154825852
US10550105, Example 177
CID 154825855
US10550105, Example 181
CID 154825859
US10550105, Example 192
CID 154825869
US10550105, Example 193
CID 154825870

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825842) is 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is COc1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is CQUDPCHHWUWLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-22-11-4-2-3-8-6-20(7-9(8)11)10-5-18-19-13(21)12(10)14(15,16)17/h2-5,12H,6-7H2,1H3.
What are the key properties of 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 311.26 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).