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

C20H17N7O2 — CID 57403758

IUPAC5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5cnn(CCO)c5)nn34)cccc12
InChIInChI=1S/C20H17N7O2/c28-9-8-26-12-14(11-22-26)17-4-5-18-23-24-19(27(18)25-17)10-13-2-1-3-16-15(13)6-7-21-20(16)29/h1-7,11-12,28H,8-10H2,(H,21,29)
InChIKeyCKBUPWDGXKTEFQ-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.41
Rot. Bonds5

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

5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 57403758) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
PubChem CID57403758
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5cnn(CCO)c5)nn34)cccc12
InChIInChI=1S/C20H17N7O2/c28-9-8-26-12-14(11-22-26)17-4-5-18-23-24-19(27(18)25-17)10-13-2-1-3-16-15(13)6-7-21-20(16)29/h1-7,11-12,28H,8-10H2,(H,21,29)
InChIKeyCKBUPWDGXKTEFQ-UHFFFAOYSA-N
XLogP1.41
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (CID 57403758) is 5-[[6-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cnn(CCO)c5)nn34)cccc12.
What is the InChIKey of 5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is CKBUPWDGXKTEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c28-9-8-26-12-14(11-22-26)17-4-5-18-23-24-19(27(18)25-17)10-13-2-1-3-16-15(13)6-7-21-20(16)29/h1-7,11-12,28H,8-10H2,(H,21,29).
What are the key properties of 5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 387.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57403758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).