[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

C22H25ClN4O2 — CID 125002971

About [(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 125002971) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is [(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
• PubChem CID: 125002971
• Molecular Formula: C22H25ClN4O2
• Molecular Weight: 412.92 g/mol
• Exact Mass: 412.17
• IUPAC Name: [(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
• SMILES: CC(C)n1nccc1C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1
• InChI: InChI=1S/C22H25ClN4O2/c1-15(2)27-20(8-9-25-27)22(28)26-10-4-6-17(14-26)21-24-13-19(29-21)12-16-5-3-7-18(23)11-16/h3,5,7-9,11,13,15,17H,4,6,10,12,14H2,1-2H3/t17-/m1/s1
• InChIKey: SODBFRIQKGRUJJ-QGZVFWFLSA-N
• XLogP: 4.72
• 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	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (CID 125002971) is [(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.

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

The canonical SMILES for [(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone is CC(C)n1nccc1C(=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1.

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

The InChIKey is SODBFRIQKGRUJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-15(2)27-20(8-9-25-27)22(28)26-10-4-6-17(14-26)21-24-13-19(29-21)12-16-5-3-7-18(23)11-16/h3,5,7-9,11,13,15,17H,4,6,10,12,14H2,1-2H3/t17-/m1/s1.

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

[(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 412.92 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 125002971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).