5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one

C19H15N7O — CID 57398540

IUPAC5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESCn1cc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)cn1
InChIInChI=1S/C19H15N7O/c1-25-11-13(10-21-25)16-5-6-17-22-23-18(26(17)24-16)9-12-3-2-4-15-14(12)7-8-20-19(15)27/h2-8,10-11H,9H2,1H3,(H,20,27)
InChIKeyIINJMWYMLCBENL-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.96
Rot. Bonds3

About 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one

5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 57398540) has the molecular formula C19H15N7O and a molecular weight of 357.38 g/mol. Its IUPAC name is 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
PubChem CID57398540
Molecular FormulaC19H15N7O
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC Name5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESCn1cc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)cn1
InChIInChI=1S/C19H15N7O/c1-25-11-13(10-21-25)16-5-6-17-22-23-18(26(17)24-16)9-12-3-2-4-15-14(12)7-8-20-19(15)27/h2-8,10-11H,9H2,1H3,(H,20,27)
InChIKeyIINJMWYMLCBENL-UHFFFAOYSA-N
XLogP1.96
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (CID 57398540) is 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is Cn1cc(-c2ccc3nnc(Cc4cccc5c(=O)[nH]ccc45)n3n2)cn1.
What is the InChIKey of 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is IINJMWYMLCBENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O/c1-25-11-13(10-21-25)16-5-6-17-22-23-18(26(17)24-16)9-12-3-2-4-15-14(12)7-8-20-19(15)27/h2-8,10-11H,9H2,1H3,(H,20,27).
What are the key properties of 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 357.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57398540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).