1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile

C21H19N5O3 — CID 139388346

About 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile

1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile (PubChem CID 139388346) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile
• PubChem CID: 139388346
• Molecular Formula: C21H19N5O3
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.15
• IUPAC Name: 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile
• SMILES: Cc1c([C@@H](O)CNCc2ccc(-n3cc(C#N)cn3)nc2)ccc2c1COC2=O
• InChI: InChI=1S/C21H19N5O3/c1-13-16(3-4-17-18(13)12-29-21(17)28)19(27)10-23-7-14-2-5-20(24-8-14)26-11-15(6-22)9-25-26/h2-5,8-9,11,19,23,27H,7,10,12H2,1H3/t19-/m0/s1
• InChIKey: WEMPYHRBMZSFNB-IBGZPJMESA-N
• XLogP: 1.94
• TPSA: 113.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile?

The IUPAC name of 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile (CID 139388346) is 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile.

What is the SMILES notation for 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile is Cc1c([C@@H](O)CNCc2ccc(-n3cc(C#N)cn3)nc2)ccc2c1COC2=O.

What is the InChIKey of 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile?

The InChIKey is WEMPYHRBMZSFNB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N5O3/c1-13-16(3-4-17-18(13)12-29-21(17)28)19(27)10-23-7-14-2-5-20(24-8-14)26-11-15(6-22)9-25-26/h2-5,8-9,11,19,23,27H,7,10,12H2,1H3/t19-/m0/s1.

What are the key properties of 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile?

1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile has a molecular weight of 389.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 139388346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).