4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C22H21N5O4 — CID 169416306

IUPAC4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cc(-c2[nH]nc3c2C(c2nc4ccccc4[nH]2)CC(=O)N3)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4/c1-29-15-8-11(9-16(30-2)20(15)31-3)19-18-12(10-17(28)25-22(18)27-26-19)21-23-13-6-4-5-7-14(13)24-21/h4-9,12H,10H2,1-3H3,(H,23,24)(H2,25,26,27,28)
InChIKeyNJUHGRYPTLSCCU-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.45
Rot. Bonds5

About 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 169416306) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID169416306
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cc(-c2[nH]nc3c2C(c2nc4ccccc4[nH]2)CC(=O)N3)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4/c1-29-15-8-11(9-16(30-2)20(15)31-3)19-18-12(10-17(28)25-22(18)27-26-19)21-23-13-6-4-5-7-14(13)24-21/h4-9,12H,10H2,1-3H3,(H,23,24)(H2,25,26,27,28)
InChIKeyNJUHGRYPTLSCCU-UHFFFAOYSA-N
XLogP3.45
TPSA114.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135931021
(5R)-2-phenyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135774706
2-[2-methoxy-4-[(4S)-6-oxo-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]phenoxy]acetamide
CID 135906156
3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 169416965
methyl 6-[(4R)-6-oxo-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
CID 136713787
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136915567
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169419907
3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169418224
(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
2-(3-fluoro-4,5-dimethoxyphenyl)-1H-benzimidazole
CID 168555207
(4R)-4-(2-chlorophenyl)-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135577812
3-(1H-benzimidazol-2-yl)-N-(3,4,5-trimethoxyphenyl)azetidine-1-carboxamide
CID 90505823

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 169416306) is 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is COc1cc(-c2[nH]nc3c2C(c2nc4ccccc4[nH]2)CC(=O)N3)cc(OC)c1OC.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is NJUHGRYPTLSCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-29-15-8-11(9-16(30-2)20(15)31-3)19-18-12(10-17(28)25-22(18)27-26-19)21-23-13-6-4-5-7-14(13)24-21/h4-9,12H,10H2,1-3H3,(H,23,24)(H2,25,26,27,28).
What are the key properties of 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 419.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 169416306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).