[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

C19H27N3O3 — CID 97240212

About [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 97240212) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
• PubChem CID: 97240212
• Molecular Formula: C19H27N3O3
• Molecular Weight: 345.44 g/mol
• Exact Mass: 345.21
• IUPAC Name: [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
• SMILES: CC(C)n1nccc1C(=O)N1CCCCC[C@@H]1C[C@@H](O)c1ccco1
• InChI: InChI=1S/C19H27N3O3/c1-14(2)22-16(9-10-20-22)19(24)21-11-5-3-4-7-15(21)13-17(23)18-8-6-12-25-18/h6,8-10,12,14-15,17,23H,3-5,7,11,13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: AWLFQUNXQGZCFF-NVXWUHKLSA-N
• XLogP: 3.57
• TPSA: 71.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.44
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?

The IUPAC name of [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (CID 97240212) is [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.

What is the SMILES notation for [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?

The canonical SMILES for [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone is CC(C)n1nccc1C(=O)N1CCCCC[C@@H]1C[C@@H](O)c1ccco1.

What is the InChIKey of [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?

The InChIKey is AWLFQUNXQGZCFF-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(2)22-16(9-10-20-22)19(24)21-11-5-3-4-7-15(21)13-17(23)18-8-6-12-25-18/h6,8-10,12,14-15,17,23H,3-5,7,11,13H2,1-2H3/t15-,17-/m1/s1.

What are the key properties of [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?

[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 345.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 97240212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).