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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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).