(1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol

C26H33N3O2 — CID 25455232

About (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol

(1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol (PubChem CID 25455232) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 25455232
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol
• SMILES: CC(C)[C@H](O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1
• InChI: InChI=1S/C26H33N3O2/c1-19(2)26(30)21-13-15-29(16-14-21)18-22-17-28(3)27-25(22)20-9-11-24(12-10-20)31-23-7-5-4-6-8-23/h4-12,17,19,21,26,30H,13-16,18H2,1-3H3/t26-/m0/s1
• InChIKey: PFYNJCQGDJMEFO-SANMLTNESA-N
• XLogP: 5.11
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol?

The IUPAC name of (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol (CID 25455232) is (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol.

What is the SMILES notation for (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol?

The canonical SMILES for (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol is CC(C)[C@H](O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1.

What is the InChIKey of (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol?

The InChIKey is PFYNJCQGDJMEFO-SANMLTNESA-N. The full InChI is InChI=1S/C26H33N3O2/c1-19(2)26(30)21-13-15-29(16-14-21)18-22-17-28(3)27-25(22)20-9-11-24(12-10-20)31-23-7-5-4-6-8-23/h4-12,17,19,21,26,30H,13-16,18H2,1-3H3/t26-/m0/s1.

What are the key properties of (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol?

(1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol has a molecular weight of 419.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-methyl-1-[1-[[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 25455232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).