1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C22H25ClN4O2 — CID 125005458

About 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 125005458) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• PubChem CID: 125005458
• Molecular Formula: C22H25ClN4O2
• Molecular Weight: 412.92 g/mol
• Exact Mass: 412.17
• IUPAC Name: 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• SMILES: Cc1cc(C)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n1
• InChI: InChI=1S/C22H25ClN4O2/c1-15-9-16(2)27(25-15)14-21(28)26-8-4-6-18(13-26)22-24-12-20(29-22)11-17-5-3-7-19(23)10-17/h3,5,7,9-10,12,18H,4,6,8,11,13-14H2,1-2H3/t18-/m1/s1
• InChIKey: TZLZXQZWUKYOKP-GOSISDBHSA-N
• XLogP: 4.14
• TPSA: 64.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.92
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The IUPAC name of 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 125005458) is 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The canonical SMILES for 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCC[C@@H](c3ncc(Cc4cccc(Cl)c4)o3)C2)n1.

What is the InChIKey of 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The InChIKey is TZLZXQZWUKYOKP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-15-9-16(2)27(25-15)14-21(28)26-8-4-6-18(13-26)22-24-12-20(29-22)11-17-5-3-7-19(23)10-17/h3,5,7,9-10,12,18H,4,6,8,11,13-14H2,1-2H3/t18-/m1/s1.

What are the key properties of 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 412.92 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 125005458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).