(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

C20H19N7O4 — CID 136792892

IUPAC(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
SMILESCOc1cc([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc(OC)c1O
InChIInChI=1S/C20H19N7O4/c1-10-23-24-16-4-5-17(25-26(10)16)27-20-13(9-21-27)12(8-18(28)22-20)11-6-14(30-2)19(29)15(7-11)31-3/h4-7,9,12,29H,8H2,1-3H3,(H,22,28)/t12-/m1/s1
InChIKeyXJQMKRDDHMJVML-GFCCVEGCSA-N
MW421.42 g/mol
LogP1.82
Rot. Bonds4

About (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

(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 (PubChem CID 136792892) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136792892
Molecular FormulaC20H19N7O4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name(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
SMILESCOc1cc([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc(OC)c1O
InChIInChI=1S/C20H19N7O4/c1-10-23-24-16-4-5-17(25-26(10)16)27-20-13(9-21-27)12(8-18(28)22-20)11-6-14(30-2)19(29)15(7-11)31-3/h4-7,9,12,29H,8H2,1-3H3,(H,22,28)/t12-/m1/s1
InChIKeyXJQMKRDDHMJVML-GFCCVEGCSA-N
XLogP1.82
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(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)-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
(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)-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-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
(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
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
(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
1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732917
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc(OC)c1O.
What is the InChIKey of (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?
The InChIKey is XJQMKRDDHMJVML-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-10-23-24-16-4-5-17(25-26(10)16)27-20-13(9-21-27)12(8-18(28)22-20)11-6-14(30-2)19(29)15(7-11)31-3/h4-7,9,12,29H,8H2,1-3H3,(H,22,28)/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136792892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).