(4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

C21H19N5O — CID 136821248

IUPAC(4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(Cn2c([C@H]3CC(=O)Nc4[nH]ncc43)nc3ccccc32)cc1
InChIInChI=1S/C21H19N5O/c1-13-6-8-14(9-7-13)12-26-18-5-3-2-4-17(18)23-21(26)15-10-19(27)24-20-16(15)11-22-25-20/h2-9,11,15H,10,12H2,1H3,(H2,22,24,25,27)/t15-/m0/s1
InChIKeyPCVJDQOXALEISM-HNNXBMFYSA-N
MW357.42 g/mol
LogP3.59
Rot. Bonds3

About (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

(4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 136821248) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
PubChem CID136821248
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name(4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(Cn2c([C@H]3CC(=O)Nc4[nH]ncc43)nc3ccccc32)cc1
InChIInChI=1S/C21H19N5O/c1-13-6-8-14(9-7-13)12-26-18-5-3-2-4-17(18)23-21(26)15-10-19(27)24-20-16(15)11-22-25-20/h2-9,11,15H,10,12H2,1H3,(H2,22,24,25,27)/t15-/m0/s1
InChIKeyPCVJDQOXALEISM-HNNXBMFYSA-N
XLogP3.59
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 136821248) is (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is Cc1ccc(Cn2c([C@H]3CC(=O)Nc4[nH]ncc43)nc3ccccc32)cc1.
What is the InChIKey of (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is PCVJDQOXALEISM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13-6-8-14(9-7-13)12-26-18-5-3-2-4-17(18)23-21(26)15-10-19(27)24-20-16(15)11-22-25-20/h2-9,11,15H,10,12H2,1H3,(H2,22,24,25,27)/t15-/m0/s1.
What are the key properties of (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
(4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 357.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136821248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).