2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone

C17H20ClN3O3 — CID 134709106

About 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone

2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 134709106) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 134709106
• Molecular Formula: C17H20ClN3O3
• Molecular Weight: 349.82 g/mol
• Exact Mass: 349.12
• IUPAC Name: 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)COc3ccccc3Cl)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C17H20ClN3O3/c1-11-6-13(20-19-11)7-12-8-21(9-15(12)22)17(23)10-24-16-5-3-2-4-14(16)18/h2-6,12,15,22H,7-10H2,1H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: YQVSJXIELWAJDE-IUODEOHRSA-N
• XLogP: 1.81
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.82
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone (CID 134709106) is 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone is Cc1cc(C[C@@H]2CN(C(=O)COc3ccccc3Cl)C[C@H]2O)n[nH]1.

What is the InChIKey of 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?

The InChIKey is YQVSJXIELWAJDE-IUODEOHRSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11-6-13(20-19-11)7-12-8-21(9-15(12)22)17(23)10-24-16-5-3-2-4-14(16)18/h2-6,12,15,22H,7-10H2,1H3,(H,19,20)/t12-,15-/m1/s1.

What are the key properties of 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?

2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 349.82 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134709106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).