4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile

C19H24N4O2 — CID 95609524

About 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile

4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile (PubChem CID 95609524) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile
• PubChem CID: 95609524
• Molecular Formula: C19H24N4O2
• Molecular Weight: 340.43 g/mol
• Exact Mass: 340.19
• IUPAC Name: 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile
• SMILES: Cc1cnn(C[C@@H]2CCCN2C[C@H](O)COc2ccc(C#N)cc2)c1
• InChI: InChI=1S/C19H24N4O2/c1-15-10-21-23(11-15)12-17-3-2-8-22(17)13-18(24)14-25-19-6-4-16(9-20)5-7-19/h4-7,10-11,17-18,24H,2-3,8,12-14H2,1H3/t17-,18-/m0/s1
• InChIKey: AYZRIJATKSOIAG-ROUUACIJSA-N
• XLogP: 1.97
• TPSA: 74.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.43
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile?

The IUPAC name of 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile (CID 95609524) is 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile.

What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile?

The canonical SMILES for 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile is Cc1cnn(C[C@@H]2CCCN2C[C@H](O)COc2ccc(C#N)cc2)c1.

What is the InChIKey of 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile?

The InChIKey is AYZRIJATKSOIAG-ROUUACIJSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-15-10-21-23(11-15)12-17-3-2-8-22(17)13-18(24)14-25-19-6-4-16(9-20)5-7-19/h4-7,10-11,17-18,24H,2-3,8,12-14H2,1H3/t17-,18-/m0/s1.

What are the key properties of 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile?

4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile has a molecular weight of 340.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 95609524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).