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

C21H18N4O4S — CID 135732917

IUPAC1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C21H18N4O4S/c1-28-15-7-11(8-16(29-2)19(15)27)12-9-18(26)24-20-13(12)10-22-25(20)21-23-14-5-3-4-6-17(14)30-21/h3-8,10,12,27H,9H2,1-2H3,(H,24,26)
InChIKeySMOZZSDZPHJTNE-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.68
Rot. Bonds4

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

1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135732917) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135732917
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc(C2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C21H18N4O4S/c1-28-15-7-11(8-16(29-2)19(15)27)12-9-18(26)24-20-13(12)10-22-25(20)21-23-14-5-3-4-6-17(14)30-21/h3-8,10,12,27H,9H2,1-2H3,(H,24,26)
InChIKeySMOZZSDZPHJTNE-UHFFFAOYSA-N
XLogP3.68
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(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-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964816
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-(5-bromo-2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909542
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909385
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888105
1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135732933
(4S)-1-(1,3-benzothiazol-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909532
(4S)-1-(1,3-benzothiazol-2-yl)-4-(3-ethoxy-4-propoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909489
(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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 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) is 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cc(C2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc(OC)c1O.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is SMOZZSDZPHJTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-28-15-7-11(8-16(29-2)19(15)27)12-9-18(26)24-20-13(12)10-22-25(20)21-23-14-5-3-4-6-17(14)30-21/h3-8,10,12,27H,9H2,1-2H3,(H,24,26).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 422.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135732917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).