6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

C24H23N5O3 — CID 137350792

About 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137350792) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• PubChem CID: 137350792
• Molecular Formula: C24H23N5O3
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.18
• IUPAC Name: 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
• SMILES: Cc1cc(-n2cc(CN3CC(O)C(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
• InChI: InChI=1S/C24H23N5O3/c1-14-5-23(26-8-17(14)6-25)29-10-16(7-27-29)9-28-11-20(22(30)12-28)18-3-4-19-21(15(18)2)13-32-24(19)31/h3-5,7-8,10,20,22,30H,9,11-13H2,1-2H3
• InChIKey: XMXMJGSOOVNURM-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 104.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 137350792) is 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(CN3CC(O)C(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N.

What is the InChIKey of 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

The InChIKey is XMXMJGSOOVNURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-14-5-23(26-8-17(14)6-25)29-10-16(7-27-29)9-28-11-20(22(30)12-28)18-3-4-19-21(15(18)2)13-32-24(19)31/h3-5,7-8,10,20,22,30H,9,11-13H2,1-2H3.

What are the key properties of 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?

6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 429.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-hydroxy-4-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)pyrrolidin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137350792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).