4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C14H12F3N3O2 — CID 146218471

IUPAC4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1ccc2c(c1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C14H12F3N3O2/c1-22-10-3-2-8-6-20(7-9(8)4-10)11-5-18-19-13(21)12(11)14(15,16)17/h2-5H,6-7H2,1H3,(H,19,21)
InChIKeyMXZGALQSCGZDQU-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.32
Rot. Bonds2

About 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218471) has the molecular formula C14H12F3N3O2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218471
Molecular FormulaC14H12F3N3O2
Molecular Weight311.26 g/mol
Exact Mass311.09
IUPAC Name4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCOc1ccc2c(c1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C14H12F3N3O2/c1-22-10-3-2-8-6-20(7-9(8)4-10)11-5-18-19-13(21)12(11)14(15,16)17/h2-5H,6-7H2,1H3,(H,19,21)
InChIKeyMXZGALQSCGZDQU-UHFFFAOYSA-N
XLogP2.32
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218471) is 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is COc1ccc2c(c1)CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is MXZGALQSCGZDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2/c1-22-10-3-2-8-6-20(7-9(8)4-10)11-5-18-19-13(21)12(11)14(15,16)17/h2-5H,6-7H2,1H3,(H,19,21).
What are the key properties of 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 311.26 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).