(4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H21N7O3 — CID 136758346

IUPAC(4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC
InChIInChI=1S/C21H21N7O3/c1-4-31-16-6-5-13(9-17(16)30-3)14-10-20(29)23-21-15(14)11-22-28(21)19-8-7-18-25-24-12(2)27(18)26-19/h5-9,11,14H,4,10H2,1-3H3,(H,23,29)/t14-/m0/s1
InChIKeyQSUJLQYSCIKTOH-AWEZNQCLSA-N
MW419.45 g/mol
LogP2.50
Rot. Bonds5

About (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136758346) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136758346
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name(4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC
InChIInChI=1S/C21H21N7O3/c1-4-31-16-6-5-13(9-17(16)30-3)14-10-20(29)23-21-15(14)11-22-28(21)19-8-7-18-25-24-12(2)27(18)26-19/h5-9,11,14H,4,10H2,1-3H3,(H,23,29)/t14-/m0/s1
InChIKeyQSUJLQYSCIKTOH-AWEZNQCLSA-N
XLogP2.50
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(4S)-4-(3-methoxy-4-propoxyphenyl)-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 136758348
(4R)-4-[3-methoxy-4-(2-methylpropoxy)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 136758371
(4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-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 136758356
(4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-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 136792892
(4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792890
(4S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-(4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758320
(4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-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 136758406
(4R)-4-[4-[(4-chlorophenyl)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 136758338
(4S)-4-[2-[(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 136758311
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
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732905
(4S)-1-(4-fluorophenyl)-4-(3-methoxy-4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833410

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(4-ethoxy-3-methoxyphenyl)-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 136758346) is (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1OC.
What is the InChIKey of (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is QSUJLQYSCIKTOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-4-31-16-6-5-13(9-17(16)30-3)14-10-20(29)23-21-15(14)11-22-28(21)19-8-7-18-25-24-12(2)27(18)26-19/h5-9,11,14H,4,10H2,1-3H3,(H,23,29)/t14-/m0/s1.
What are the key properties of (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 419.45 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethoxy-3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136758346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).