3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile

C23H14N6O — CID 46220258

IUPAC3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2ccc(=O)c(-c3ccnn3-c3cccc4cnccc34)n2)c1
InChIInChI=1S/C23H14N6O/c24-14-16-3-1-5-18(13-16)28-12-9-22(30)23(27-28)21-8-11-26-29(21)20-6-2-4-17-15-25-10-7-19(17)20/h1-13,15H
InChIKeyRDIPJWZUGJLONQ-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.51
Rot. Bonds3

About 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile

3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile (PubChem CID 46220258) has the molecular formula C23H14N6O and a molecular weight of 390.41 g/mol. Its IUPAC name is 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile
PubChem CID46220258
Molecular FormulaC23H14N6O
Molecular Weight390.41 g/mol
Exact Mass390.12
IUPAC Name3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2ccc(=O)c(-c3ccnn3-c3cccc4cnccc34)n2)c1
InChIInChI=1S/C23H14N6O/c24-14-16-3-1-5-18(13-16)28-12-9-22(30)23(27-28)21-8-11-26-29(21)20-6-2-4-17-15-25-10-7-19(17)20/h1-13,15H
InChIKeyRDIPJWZUGJLONQ-UHFFFAOYSA-N
XLogP3.51
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile?
The IUPAC name of 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile (CID 46220258) is 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile is N#Cc1cccc(-n2ccc(=O)c(-c3ccnn3-c3cccc4cnccc34)n2)c1.
What is the InChIKey of 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile?
The InChIKey is RDIPJWZUGJLONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N6O/c24-14-16-3-1-5-18(13-16)28-12-9-22(30)23(27-28)21-8-11-26-29(21)20-6-2-4-17-15-25-10-7-19(17)20/h1-13,15H.
What are the key properties of 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile?
3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile has a molecular weight of 390.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile is sourced from PubChem (CID 46220258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).