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

C22H20N4OS — CID 135889031

IUPAC1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H20N4OS/c1-3-14-8-10-15(11-9-14)16-12-19(27)24-21-20(16)13(2)25-26(21)22-23-17-6-4-5-7-18(17)28-22/h4-11,16H,3,12H2,1-2H3,(H,24,27)
InChIKeyXKNVADKQCCRIDN-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.83
Rot. Bonds3

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

1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135889031) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135889031
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H20N4OS/c1-3-14-8-10-15(11-9-14)16-12-19(27)24-21-20(16)13(2)25-26(21)22-23-17-6-4-5-7-18(17)28-22/h4-11,16H,3,12H2,1-2H3,(H,24,27)
InChIKeyXKNVADKQCCRIDN-UHFFFAOYSA-N
XLogP4.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135889031) is 1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-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-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is XKNVADKQCCRIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-3-14-8-10-15(11-9-14)16-12-19(27)24-21-20(16)13(2)25-26(21)22-23-17-6-4-5-7-18(17)28-22/h4-11,16H,3,12H2,1-2H3,(H,24,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 388.50 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135889031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).