2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole

C27H34N6 — CID 44573714

IUPAC2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1n[nH]c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIInChI=1S/C27H34N6/c1-18-22(19(2)31-30-18)17-32-13-15-33(16-14-32)24-8-6-7-23-25(24)29-26(28-23)20-9-11-21(12-10-20)27(3,4)5/h6-12H,13-17H2,1-5H3,(H,28,29)(H,30,31)
InChIKeyOFWHRQNGRLGROR-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.19
Rot. Bonds4

About 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole

2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 44573714) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID44573714
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1n[nH]c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIInChI=1S/C27H34N6/c1-18-22(19(2)31-30-18)17-32-13-15-33(16-14-32)24-8-6-7-23-25(24)29-26(28-23)20-9-11-21(12-10-20)27(3,4)5/h6-12H,13-17H2,1-5H3,(H,28,29)(H,30,31)
InChIKeyOFWHRQNGRLGROR-UHFFFAOYSA-N
XLogP5.19
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 44573714) is 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is Cc1n[nH]c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is OFWHRQNGRLGROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6/c1-18-22(19(2)31-30-18)17-32-13-15-33(16-14-32)24-8-6-7-23-25(24)29-26(28-23)20-9-11-21(12-10-20)27(3,4)5/h6-12H,13-17H2,1-5H3,(H,28,29)(H,30,31).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 442.61 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 44573714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).