2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole

C22H22N6 — CID 136594545

IUPAC2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCCc1nc2ccc(-c3ccc4nc(-c5cc(C(C)C)[nH]n5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C22H22N6/c1-4-21-23-15-7-5-13(9-18(15)24-21)14-6-8-16-19(10-14)26-22(25-16)20-11-17(12(2)3)27-28-20/h5-12H,4H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyJVKFLICBDWEIPE-UHFFFAOYSA-N
MW370.46 g/mol
LogP5.18
Rot. Bonds4

About 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole

2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 136594545) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID136594545
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCCc1nc2ccc(-c3ccc4nc(-c5cc(C(C)C)[nH]n5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C22H22N6/c1-4-21-23-15-7-5-13(9-18(15)24-21)14-6-8-16-19(10-14)26-22(25-16)20-11-17(12(2)3)27-28-20/h5-12H,4H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyJVKFLICBDWEIPE-UHFFFAOYSA-N
XLogP5.18
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[6-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]methanol
CID 816966
2-butyl-6-(2-butyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 101449351
2-(2-ethyl-3H-benzimidazol-5-yl)aniline
CID 58381174
6-[5-(4-butan-2-ylphenyl)thiophen-2-yl]-2-ethyl-1H-benzimidazole
CID 70831286
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
1-(2-ethyl-3H-benzimidazol-5-yl)-2-methylpropan-1-one
CID 82493033
2-(2,2-dimethylpropyl)-6-[4-[2-(2,2-dimethylpropyl)-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
CID 126561262
6-(2-methyl-3H-indol-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazole
CID 159713006
6-(1H-benzimidazol-2-yl)-2-octyl-1H-benzimidazole
CID 54132901
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-ethyl-6-[(2-ethyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 139799496
N-[2-(2-ethyl-3H-benzimidazol-5-yl)ethyl]propan-2-amine
CID 96673204

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 136594545) is 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole is CCc1nc2ccc(-c3ccc4nc(-c5cc(C(C)C)[nH]n5)[nH]c4c3)cc2[nH]1.
What is the InChIKey of 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is JVKFLICBDWEIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c1-4-21-23-15-7-5-13(9-18(15)24-21)14-6-8-16-19(10-14)26-22(25-16)20-11-17(12(2)3)27-28-20/h5-12H,4H2,1-3H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 370.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[2-(5-propan-2-yl-1H-pyrazol-3-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 136594545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).