2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one

C29H37N3O — CID 155739719

About 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one

2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one (PubChem CID 155739719) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one
• PubChem CID: 155739719
• Molecular Formula: C29H37N3O
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.29
• IUPAC Name: 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one
• SMILES: CC(C)C(=O)c1ccc(-c2ccc(CN3CCC(Cn4cc(C(C)C)cn4)CC3)cc2)cc1
• InChI: InChI=1S/C29H37N3O/c1-21(2)28-17-30-32(20-28)19-24-13-15-31(16-14-24)18-23-5-7-25(8-6-23)26-9-11-27(12-10-26)29(33)22(3)4/h5-12,17,20-22,24H,13-16,18-19H2,1-4H3
• InChIKey: ZOXYDZMBXLQVRW-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one?

The IUPAC name of 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one (CID 155739719) is 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one.

What is the SMILES notation for 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one?

The canonical SMILES for 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one is CC(C)C(=O)c1ccc(-c2ccc(CN3CCC(Cn4cc(C(C)C)cn4)CC3)cc2)cc1.

What is the InChIKey of 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one?

The InChIKey is ZOXYDZMBXLQVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-21(2)28-17-30-32(20-28)19-24-13-15-31(16-14-24)18-23-5-7-25(8-6-23)26-9-11-27(12-10-26)29(33)22(3)4/h5-12,17,20-22,24H,13-16,18-19H2,1-4H3.

What are the key properties of 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one?

2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one has a molecular weight of 443.64 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]phenyl]phenyl]propan-1-one is sourced from PubChem (CID 155739719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).