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

C22H21N5O3 — CID 135930905

IUPAC(4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)c1OC
InChIInChI=1S/C22H21N5O3/c1-12-19-14(13-7-6-10-17(29-2)20(13)30-3)11-18(28)25-21(19)27(26-12)22-23-15-8-4-5-9-16(15)24-22/h4-10,14H,11H2,1-3H3,(H,23,24)(H,25,28)/t14-/m1/s1
InChIKeyJGWYDPVMOYYGHS-CQSZACIVSA-N
MW403.44 g/mol
LogP3.55
Rot. Bonds4

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

(4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135930905) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135930905
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)c1OC
InChIInChI=1S/C22H21N5O3/c1-12-19-14(13-7-6-10-17(29-2)20(13)30-3)11-18(28)25-21(19)27(26-12)22-23-15-8-4-5-9-16(15)24-22/h4-10,14H,11H2,1-3H3,(H,23,24)(H,25,28)/t14-/m1/s1
InChIKeyJGWYDPVMOYYGHS-CQSZACIVSA-N
XLogP3.55
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871153
1-(1H-benzimidazol-2-yl)-4-(2,5-dimethylthiophen-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964951
(4R)-1-(1H-benzimidazol-2-yl)-4-(3,4-dichlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136716381
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546802
(4R)-4-(2,3-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136703730
1-(4,6-dimethylpyrimidin-2-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584716
1-(1H-benzimidazol-2-yl)-3-methyl-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964950
(4S)-1-(1H-benzimidazol-2-yl)-3-methyl-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136793904
2-[4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-2-methoxyphenoxy]acetamide
CID 135656016
4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
CID 135876898
4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136793653
4-(2,3-dimethoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634900

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135930905) is (4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)c1OC.
What is the InChIKey of (4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is JGWYDPVMOYYGHS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-12-19-14(13-7-6-10-17(29-2)20(13)30-3)11-18(28)25-21(19)27(26-12)22-23-15-8-4-5-9-16(15)24-22/h4-10,14H,11H2,1-3H3,(H,23,24)(H,25,28)/t14-/m1/s1.
What are the key properties of (4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 403.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135930905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).