2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C22H18ClN5O — CID 25348164

IUPAC2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(=O)c(C#N)c1C
InChIInChI=1S/C22H18ClN5O/c1-14-15(2)26-28(22(29)18(14)11-24)13-21-25-19-10-17(23)8-9-20(19)27(21)12-16-6-4-3-5-7-16/h3-10H,12-13H2,1-2H3
InChIKeySZIYINQEHCCLBZ-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.83
Rot. Bonds4

About 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 25348164) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID25348164
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC Name2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(=O)c(C#N)c1C
InChIInChI=1S/C22H18ClN5O/c1-14-15(2)26-28(22(29)18(14)11-24)13-21-25-19-10-17(23)8-9-20(19)27(21)12-16-6-4-3-5-7-16/h3-10H,12-13H2,1-2H3
InChIKeySZIYINQEHCCLBZ-UHFFFAOYSA-N
XLogP3.83
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
CID 25347872
3-[[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl-methylamino]methyl]benzonitrile
CID 55628284
5,6-dimethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-oxopyridazine-4-carbonitrile
CID 51106408
1-benzyl-6-chloro-3-(2,2,2-trifluoroethyl)quinoxalin-2-one
CID 134851273
1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 38846521
2-[2-(4-chlorophenoxy)ethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8537992
2-(5-cyano-3,4-dimethyl-6-oxopyridazin-1-yl)-N-(2,5-dichlorophenyl)acetamide
CID 8537439
6-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylpyridazine-3-carbonitrile
CID 133416032
[1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120773364
(3R)-1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]piperidin-3-ol
CID 95378823
4-[4-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]piperazin-1-yl]phenol
CID 30238912
1,2-dibenzyl-6-chlorobenzimidazole
CID 46311010

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 25348164) is 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is SZIYINQEHCCLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-14-15(2)26-28(22(29)18(14)11-24)13-21-25-19-10-17(23)8-9-20(19)27(21)12-16-6-4-3-5-7-16/h3-10H,12-13H2,1-2H3.
What are the key properties of 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 403.87 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 25348164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).