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

C18H23N3O2 — CID 134708972

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

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 134708972) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
• PubChem CID: 134708972
• Molecular Formula: C18H23N3O2
• Molecular Weight: 313.40 g/mol
• Exact Mass: 313.18
• IUPAC Name: 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)Cc3ccccc3C)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C18H23N3O2/c1-12-5-3-4-6-14(12)9-18(23)21-10-15(17(22)11-21)8-16-7-13(2)19-20-16/h3-7,15,17,22H,8-11H2,1-2H3,(H,19,20)/t15-,17-/m1/s1
• InChIKey: HEZPYCFCQLFZLB-NVXWUHKLSA-N
• XLogP: 1.63
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.40
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone (CID 134708972) is 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone.

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

The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone is Cc1cc(C[C@@H]2CN(C(=O)Cc3ccccc3C)C[C@H]2O)n[nH]1.

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

The InChIKey is HEZPYCFCQLFZLB-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-5-3-4-6-14(12)9-18(23)21-10-15(17(22)11-21)8-16-7-13(2)19-20-16/h3-7,15,17,22H,8-11H2,1-2H3,(H,19,20)/t15-,17-/m1/s1.

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

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 313.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 134708972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).