2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one

C16H19N3O4 — CID 135101999

About 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one

2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 135101999) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

• Compound Name: 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one
• PubChem CID: 135101999
• Molecular Formula: C16H19N3O4
• Molecular Weight: 317.35 g/mol
• Exact Mass: 317.14
• IUPAC Name: 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)c3cc(=O)cc(C)o3)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C16H19N3O4/c1-9-3-12(18-17-9)5-11-7-19(8-14(11)21)16(22)15-6-13(20)4-10(2)23-15/h3-4,6,11,14,21H,5,7-8H2,1-2H3,(H,17,18)/t11-,14-/m1/s1
• InChIKey: ZBPMNHJHSGKJMY-BXUZGUMPSA-N
• XLogP: 0.66
• TPSA: 99.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.35
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one?

The IUPAC name of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one (CID 135101999) is 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one.

What is the SMILES notation for 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one?

The canonical SMILES for 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one is Cc1cc(C[C@@H]2CN(C(=O)c3cc(=O)cc(C)o3)C[C@H]2O)n[nH]1.

What is the InChIKey of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one?

The InChIKey is ZBPMNHJHSGKJMY-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-9-3-12(18-17-9)5-11-7-19(8-14(11)21)16(22)15-6-13(20)4-10(2)23-15/h3-4,6,11,14,21H,5,7-8H2,1-2H3,(H,17,18)/t11-,14-/m1/s1.

What are the key properties of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one?

2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 317.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 135101999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).