(4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C20H15BrN4O2S — CID 136909542

IUPAC(4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(Br)cc1[C@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1
InChIInChI=1S/C20H15BrN4O2S/c1-27-16-7-6-11(21)8-13(16)12-9-18(26)24-19-14(12)10-22-25(19)20-23-15-4-2-3-5-17(15)28-20/h2-8,10,12H,9H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyCGNKFFKTWBPYLV-GFCCVEGCSA-N
MW455.34 g/mol
LogP4.73
Rot. Bonds3

About (4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136909542) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is (4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136909542
Molecular FormulaC20H15BrN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.01
IUPAC Name(4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(Br)cc1[C@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1
InChIInChI=1S/C20H15BrN4O2S/c1-27-16-7-6-11(21)8-13(16)12-9-18(26)24-19-14(12)10-22-25(19)20-23-15-4-2-3-5-17(15)28-20/h2-8,10,12H,9H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyCGNKFFKTWBPYLV-GFCCVEGCSA-N
XLogP4.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
1-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964816
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-(5-bromo-2-methoxyphenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833121
1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732905
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909566
1-(1,3-benzothiazol-2-yl)-4-(4-butoxy-3-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732907
(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)-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
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909385
(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
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888105

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (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) is (4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(Br)cc1[C@H]1CC(=O)Nc2c1cnn2-c1nc2ccccc2s1.
What is the InChIKey of (4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is CGNKFFKTWBPYLV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H15BrN4O2S/c1-27-16-7-6-11(21)8-13(16)12-9-18(26)24-19-14(12)10-22-25(19)20-23-15-4-2-3-5-17(15)28-20/h2-8,10,12H,9H2,1H3,(H,24,26)/t12-/m1/s1.
What are the key properties of (4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 455.34 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzothiazol-2-yl)-4-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136909542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).