3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid

C22H20N6O3 — CID 177184522

IUPAC3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid
SMILESCc1nc2cc(-c3cnn(C)c3)c(C(=O)O)cc2n1-c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C22H20N6O3/c1-12-24-17-8-15(13-10-23-25(2)11-13)16(21(29)30)9-19(17)28(12)14-5-6-18-20(7-14)27(4)22(31)26(18)3/h5-11H,1-4H3,(H,29,30)
InChIKeyAUSBNHSENKKWIM-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.62
Rot. Bonds3

About 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid (PubChem CID 177184522) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid
PubChem CID177184522
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid
SMILESCc1nc2cc(-c3cnn(C)c3)c(C(=O)O)cc2n1-c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C22H20N6O3/c1-12-24-17-8-15(13-10-23-25(2)11-13)16(21(29)30)9-19(17)28(12)14-5-6-18-20(7-14)27(4)22(31)26(18)3/h5-11H,1-4H3,(H,29,30)
InChIKeyAUSBNHSENKKWIM-UHFFFAOYSA-N
XLogP2.62
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1-methylpyrazol-4-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide
CID 177185075
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbaldehyde
CID 177184507
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(6-methyl-1H-indol-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile
CID 177184636
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide
CID 177184650
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one
CID 177184912
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-fluorophenyl)-1,3-dimethylbenzimidazol-2-one
CID 177184737
6-[6-fluoro-2-(2-fluoropropan-2-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184686
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184658
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one
CID 177184799
2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid
CID 146225350
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
CID 177184898
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184813

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid (CID 177184522) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid is Cc1nc2cc(-c3cnn(C)c3)c(C(=O)O)cc2n1-c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid?
The InChIKey is AUSBNHSENKKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-12-24-17-8-15(13-10-23-25(2)11-13)16(21(29)30)9-19(17)28(12)14-5-6-18-20(7-14)27(4)22(31)26(18)3/h5-11H,1-4H3,(H,29,30).
What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid?
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid has a molecular weight of 416.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-6-(1-methylpyrazol-4-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 177184522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).