2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole

C24H28N6 — CID 135876003

IUPAC2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCc1ccc(Cn2nc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C)cc1
InChIInChI=1S/C24H28N6/c1-17-4-6-19(7-5-17)16-30-18(2)14-23(27-30)24-25-21-9-8-20(15-22(21)26-24)29-12-10-28(3)11-13-29/h4-9,14-15H,10-13,16H2,1-3H3,(H,25,26)
InChIKeyVQZIDNDJRWGSQE-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.84
Rot. Bonds4

About 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole

2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 135876003) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID135876003
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCc1ccc(Cn2nc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C)cc1
InChIInChI=1S/C24H28N6/c1-17-4-6-19(7-5-17)16-30-18(2)14-23(27-30)24-25-21-9-8-20(15-22(21)26-24)29-12-10-28(3)11-13-29/h4-9,14-15H,10-13,16H2,1-3H3,(H,25,26)
InChIKeyVQZIDNDJRWGSQE-UHFFFAOYSA-N
XLogP3.84
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-phenyl-1H-benzimidazole
CID 135875994
2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 135875995
6-cyclohexyl-2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-benzimidazole
CID 135876004
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
5-[4-(hydroxymethyl)phenyl]-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137146396
2-[6-(methoxymethyl)-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820161
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
2-(6-chloro-1H-indazol-3-yl)-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 135820212
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 135876003) is 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole is Cc1ccc(Cn2nc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2C)cc1.
What is the InChIKey of 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is VQZIDNDJRWGSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6/c1-17-4-6-19(7-5-17)16-30-18(2)14-23(27-30)24-25-21-9-8-20(15-22(21)26-24)29-12-10-28(3)11-13-29/h4-9,14-15H,10-13,16H2,1-3H3,(H,25,26).
What are the key properties of 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 400.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 135876003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).