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

C28H36N6 — CID 11518185

IUPAC2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1nn(C)c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIInChI=1S/C28H36N6/c1-19-23(20(2)32(6)31-19)18-33-14-16-34(17-15-33)25-9-7-8-24-26(25)30-27(29-24)21-10-12-22(13-11-21)28(3,4)5/h7-13H,14-18H2,1-6H3,(H,29,30)
InChIKeyCMKDKQAMZWVGKC-UHFFFAOYSA-N
MW456.64 g/mol
LogP5.20
Rot. Bonds4

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

2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11518185) has the molecular formula C28H36N6 and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11518185
Molecular FormulaC28H36N6
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1nn(C)c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1
InChIInChI=1S/C28H36N6/c1-19-23(20(2)32(6)31-19)18-33-14-16-34(17-15-33)25-9-7-8-24-26(25)30-27(29-24)21-10-12-22(13-11-21)28(3,4)5/h7-13H,14-18H2,1-6H3,(H,29,30)
InChIKeyCMKDKQAMZWVGKC-UHFFFAOYSA-N
XLogP5.20
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 55.20
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-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 11518185) is 2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is Cc1nn(C)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-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is CMKDKQAMZWVGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6/c1-19-23(20(2)32(6)31-19)18-33-14-16-34(17-15-33)25-9-7-8-24-26(25)30-27(29-24)21-10-12-22(13-11-21)28(3,4)5/h7-13H,14-18H2,1-6H3,(H,29,30).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 456.64 g/mol, XLogP of 5.20, 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-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11518185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).