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

C22H20N4O4S — CID 136792954

IUPAC(4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3cccc(OC)c3OC)sc2c1
InChIInChI=1S/C22H20N4O4S/c1-28-12-7-8-16-18(9-12)31-22(24-16)26-21-15(11-23-26)14(10-19(27)25-21)13-5-4-6-17(29-2)20(13)30-3/h4-9,11,14H,10H2,1-3H3,(H,25,27)/t14-/m0/s1
InChIKeyHUFHLUXLQASYKG-AWEZNQCLSA-N
MW436.49 g/mol
LogP3.98
Rot. Bonds5

About (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136792954) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136792954
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name(4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3cccc(OC)c3OC)sc2c1
InChIInChI=1S/C22H20N4O4S/c1-28-12-7-8-16-18(9-12)31-22(24-16)26-21-15(11-23-26)14(10-19(27)25-21)13-5-4-6-17(29-2)20(13)30-3/h4-9,11,14H,10H2,1-3H3,(H,25,27)/t14-/m0/s1
InChIKeyHUFHLUXLQASYKG-AWEZNQCLSA-N
XLogP3.98
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964816
(4R)-1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792970
(4R)-4-(3-hydroxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136792975
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-2-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909420
(4R)-4-(2-ethoxy-3-methoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758578
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888114
(4S)-4-(1,3-benzodioxol-5-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793002
2-[2-methoxy-4-[(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136792992
(4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909542
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
1-(1,3-benzothiazol-2-yl)-4-[2-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732871
(4R)-4-(2-fluorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793559

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136792954) is (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc2nc(-n3ncc4c3NC(=O)C[C@H]4c3cccc(OC)c3OC)sc2c1.
What is the InChIKey of (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is HUFHLUXLQASYKG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-28-12-7-8-16-18(9-12)31-22(24-16)26-21-15(11-23-26)14(10-19(27)25-21)13-5-4-6-17(29-2)20(13)30-3/h4-9,11,14H,10H2,1-3H3,(H,25,27)/t14-/m0/s1.
What are the key properties of (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 436.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-dimethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136792954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).