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

C27H34N6 — CID 44573713

IUPAC2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n(C)n1
InChIInChI=1S/C27H34N6/c1-19-17-22(31(5)30-19)18-32-13-15-33(16-14-32)24-8-6-7-23-25(24)29-26(28-23)20-9-11-21(12-10-20)27(2,3)4/h6-12,17H,13-16,18H2,1-5H3,(H,28,29)
InChIKeyPVFARRTWKHNJLR-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.89
Rot. Bonds4

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

2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 44573713) has the molecular formula C27H34N6 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID44573713
Molecular FormulaC27H34N6
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n(C)n1
InChIInChI=1S/C27H34N6/c1-19-17-22(31(5)30-19)18-32-13-15-33(16-14-32)24-8-6-7-23-25(24)29-26(28-23)20-9-11-21(12-10-20)27(2,3)4/h6-12,17H,13-16,18H2,1-5H3,(H,28,29)
InChIKeyPVFARRTWKHNJLR-UHFFFAOYSA-N
XLogP4.89
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 44573713) is 2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole is Cc1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)n(C)n1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is PVFARRTWKHNJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6/c1-19-17-22(31(5)30-19)18-32-13-15-33(16-14-32)24-8-6-7-23-25(24)29-26(28-23)20-9-11-21(12-10-20)27(2,3)4/h6-12,17H,13-16,18H2,1-5H3,(H,28,29).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 442.61 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-[(2,5-dimethylpyrazol-3-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 44573713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).