1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C17H21N3OS — CID 135632415

IUPAC1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCSc1ccc(C2CC(=O)Nc3c2cnn3C(C)(C)C)cc1
InChIInChI=1S/C17H21N3OS/c1-17(2,3)20-16-14(10-18-20)13(9-15(21)19-16)11-5-7-12(22-4)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,19,21)
InChIKeyWTKZCBGJUQVRCH-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.83
Rot. Bonds2

About 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135632415) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135632415
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCSc1ccc(C2CC(=O)Nc3c2cnn3C(C)(C)C)cc1
InChIInChI=1S/C17H21N3OS/c1-17(2,3)20-16-14(10-18-20)13(9-15(21)19-16)11-5-7-12(22-4)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,19,21)
InChIKeyWTKZCBGJUQVRCH-UHFFFAOYSA-N
XLogP3.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-tert-butyl-4-(4-ethylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826055
(4R)-1-tert-butyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826080
(4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826066
1-tert-butyl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632728
1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632575
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888105
(4R)-4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902518
4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135637572
(4S)-4-(4-ethylphenyl)-1-(4-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136789569
(4R)-1-tert-butyl-4-cyclohexyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826108
(4S)-1-(3-chlorophenyl)-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833222
methyl 4-[(4R)-1-(4-methylphenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 136833577

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135632415) is 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CSc1ccc(C2CC(=O)Nc3c2cnn3C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WTKZCBGJUQVRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-17(2,3)20-16-14(10-18-20)13(9-15(21)19-16)11-5-7-12(22-4)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,19,21).
What are the key properties of 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 315.44 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135632415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).