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

C19H21N3O2S — CID 155509807

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

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 155509807) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone
• PubChem CID: 155509807
• Molecular Formula: C19H21N3O2S
• Molecular Weight: 355.46 g/mol
• Exact Mass: 355.14
• IUPAC Name: [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone
• SMILES: Cc1ccc2sc(C(=O)N3C[C@@H](Cc4cc(C)[nH]n4)[C@H](O)C3)cc2c1
• InChI: InChI=1S/C19H21N3O2S/c1-11-3-4-17-13(5-11)8-18(25-17)19(24)22-9-14(16(23)10-22)7-15-6-12(2)20-21-15/h3-6,8,14,16,23H,7,9-10H2,1-2H3,(H,20,21)/t14-,16-/m1/s1
• InChIKey: KPPLMEJHPRAXPV-GDBMZVCRSA-N
• XLogP: 2.92
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.46
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone (CID 155509807) is [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone.

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

The canonical SMILES for [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone is Cc1ccc2sc(C(=O)N3C[C@@H](Cc4cc(C)[nH]n4)[C@H](O)C3)cc2c1.

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

The InChIKey is KPPLMEJHPRAXPV-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-11-3-4-17-13(5-11)8-18(25-17)19(24)22-9-14(16(23)10-22)7-15-6-12(2)20-21-15/h3-6,8,14,16,23H,7,9-10H2,1-2H3,(H,20,21)/t14-,16-/m1/s1.

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

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 355.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 155509807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).