[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C28H36N4O2 — CID 19333825

About [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19333825) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19333825
• Molecular Formula: C28H36N4O2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.28
• IUPAC Name: [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1nn(C)cc1CN1CCN(C(=O)c2cccc(COc3ccc(C(C)(C)C)cc3)c2)CC1
• InChI: InChI=1S/C28H36N4O2/c1-21-24(18-30(5)29-21)19-31-13-15-32(16-14-31)27(33)23-8-6-7-22(17-23)20-34-26-11-9-25(10-12-26)28(2,3)4/h6-12,17-18H,13-16,19-20H2,1-5H3
• InChIKey: WAHYAYJHFLWRPB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19333825) is [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(C)cc1CN1CCN(C(=O)c2cccc(COc3ccc(C(C)(C)C)cc3)c2)CC1.

What is the InChIKey of [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is WAHYAYJHFLWRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-21-24(18-30(5)29-21)19-31-13-15-32(16-14-31)27(33)23-8-6-7-22(17-23)20-34-26-11-9-25(10-12-26)28(2,3)4/h6-12,17-18H,13-16,19-20H2,1-5H3.

What are the key properties of [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 460.62 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19333825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).