4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C15H12F3N3O2 — CID 146218557

IUPAC4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1cccc2cn(-c3cn[nH]c(=O)c3C(F)(F)F)c(C)c12
InChIInChI=1S/C15H12F3N3O2/c1-8-12-9(4-3-5-11(12)23-2)7-21(8)10-6-19-20-14(22)13(10)15(16,17)18/h3-7H,1-2H3,(H,20,22)
InChIKeyLVWPPNCXVBKNHV-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.05
Rot. Bonds2

About 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218557) has the molecular formula C15H12F3N3O2 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218557
Molecular FormulaC15H12F3N3O2
Molecular Weight323.27 g/mol
Exact Mass323.09
IUPAC Name4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1cccc2cn(-c3cn[nH]c(=O)c3C(F)(F)F)c(C)c12
InChIInChI=1S/C15H12F3N3O2/c1-8-12-9(4-3-5-11(12)23-2)7-21(8)10-6-19-20-14(22)13(10)15(16,17)18/h3-7H,1-2H3,(H,20,22)
InChIKeyLVWPPNCXVBKNHV-UHFFFAOYSA-N
XLogP3.05
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218557) is 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is COc1cccc2cn(-c3cn[nH]c(=O)c3C(F)(F)F)c(C)c12.
What is the InChIKey of 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is LVWPPNCXVBKNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2/c1-8-12-9(4-3-5-11(12)23-2)7-21(8)10-6-19-20-14(22)13(10)15(16,17)18/h3-7H,1-2H3,(H,20,22).
What are the key properties of 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 323.27 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1-methylisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).