(4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C21H20N6O — CID 136713699

IUPAC(4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)n1c([C@H]2CC(=O)Nc3n[nH]c(-c4ccccn4)c32)nc2ccccc21
InChIInChI=1S/C21H20N6O/c1-12(2)27-16-9-4-3-7-14(16)23-21(27)13-11-17(28)24-20-18(13)19(25-26-20)15-8-5-6-10-22-15/h3-10,12-13H,11H2,1-2H3,(H2,24,25,26,28)/t13-/m0/s1
InChIKeyUXNVTGVSBQQVDU-ZDUSSCGKSA-N
MW372.43 g/mol
LogP3.88
Rot. Bonds3

About (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136713699) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136713699
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name(4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)n1c([C@H]2CC(=O)Nc3n[nH]c(-c4ccccn4)c32)nc2ccccc21
InChIInChI=1S/C21H20N6O/c1-12(2)27-16-9-4-3-7-14(16)23-21(27)13-11-17(28)24-20-18(13)19(25-26-20)15-8-5-6-10-22-15/h3-10,12-13H,11H2,1-2H3,(H2,24,25,26,28)/t13-/m0/s1
InChIKeyUXNVTGVSBQQVDU-ZDUSSCGKSA-N
XLogP3.88
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one with MolForge

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Related Compounds

(4S)-4-(2-morpholin-4-yl-3-pyridinyl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136697938
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169419907
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169421680
4-[1-(3-fluorophenyl)pyrazol-4-yl]-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one;formic acid
CID 171339549
methyl 6-[(4R)-6-oxo-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
CID 136713787
3-methyl-4-(6-methylquinolin-5-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171912073
(4R)-3-cyclopropyl-1-methyl-4-[1-(2-methylpropyl)benzimidazol-2-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697814
(4R)-4-(2-chlorophenyl)-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135577812
4-(4-bromophenyl)-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621384
4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169416306
1-(4-methylphenyl)-4-(1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-2-one
CID 3741589
(4R)-3-(3-methoxyphenyl)-4-(3-methylimidazo[1,5-a]pyridin-1-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136698041

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136713699) is (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is CC(C)n1c([C@H]2CC(=O)Nc3n[nH]c(-c4ccccn4)c32)nc2ccccc21.
What is the InChIKey of (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is UXNVTGVSBQQVDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N6O/c1-12(2)27-16-9-4-3-7-14(16)23-21(27)13-11-17(28)24-20-18(13)19(25-26-20)15-8-5-6-10-22-15/h3-10,12-13H,11H2,1-2H3,(H2,24,25,26,28)/t13-/m0/s1.
What are the key properties of (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 372.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1-propan-2-ylbenzimidazol-2-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136713699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).