2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide

C21H20N8O3 — CID 135876821

IUPAC2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c2c1C(c1cccc(OCC(N)=O)c1)CC(=O)N2
InChIInChI=1S/C21H20N8O3/c1-11-20-15(13-4-3-5-14(8-13)32-10-16(22)30)9-19(31)23-21(20)29(26-11)18-7-6-17-25-24-12(2)28(17)27-18/h3-8,15H,9-10H2,1-2H3,(H2,22,30)(H,23,31)
InChIKeyJOKBSUMRTJJKQP-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.27
Rot. Bonds5

About 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide

2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide (PubChem CID 135876821) has the molecular formula C21H20N8O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
PubChem CID135876821
Molecular FormulaC21H20N8O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
SMILESCc1nn(-c2ccc3nnc(C)n3n2)c2c1C(c1cccc(OCC(N)=O)c1)CC(=O)N2
InChIInChI=1S/C21H20N8O3/c1-11-20-15(13-4-3-5-14(8-13)32-10-16(22)30)9-19(31)23-21(20)29(26-11)18-7-6-17-25-24-12(2)28(17)27-18/h3-8,15H,9-10H2,1-2H3,(H2,22,30)(H,23,31)
InChIKeyJOKBSUMRTJJKQP-UHFFFAOYSA-N
XLogP1.27
TPSA142.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide with MolForge

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Related Compounds

(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758440
(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758442
2-[3-[(4S)-3-methyl-6-oxo-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 135902793
(4S)-3-methyl-4-(3-methylphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909653
3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135658804
(4S)-4-(3,4-dimethylphenyl)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758438
4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135658544
3-methyl-4-[4-[(2-methylphenyl)methoxy]phenyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964850
(4S)-4-(4-fluorophenyl)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758418
2-[3-[1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 135732976
(4S)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888141
(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909723

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide?
The IUPAC name of 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide (CID 135876821) is 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide is Cc1nn(-c2ccc3nnc(C)n3n2)c2c1C(c1cccc(OCC(N)=O)c1)CC(=O)N2.
What is the InChIKey of 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide?
The InChIKey is JOKBSUMRTJJKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-11-20-15(13-4-3-5-14(8-13)32-10-16(22)30)9-19(31)23-21(20)29(26-11)18-7-6-17-25-24-12(2)28(17)27-18/h3-8,15H,9-10H2,1-2H3,(H2,22,30)(H,23,31).
What are the key properties of 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide?
2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide has a molecular weight of 432.44 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide is sourced from PubChem (CID 135876821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).