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

C17H20N4O — CID 135089966

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

3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 135089966) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
• PubChem CID: 135089966
• Molecular Formula: C17H20N4O
• Molecular Weight: 296.37 g/mol
• Exact Mass: 296.16
• IUPAC Name: 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
• SMILES: Cc1cc(C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C17H20N4O/c1-12-5-16(20-19-12)7-15-10-21(11-17(15)22)9-14-4-2-3-13(6-14)8-18/h2-6,15,17,22H,7,9-11H2,1H3,(H,19,20)/t15-,17-/m1/s1
• InChIKey: GWDVLZNZCLPNBB-NVXWUHKLSA-N
• XLogP: 1.63
• TPSA: 75.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.37
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile (CID 135089966) is 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile.

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

The canonical SMILES for 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile is Cc1cc(C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]2O)n[nH]1.

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

The InChIKey is GWDVLZNZCLPNBB-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-5-16(20-19-12)7-15-10-21(11-17(15)22)9-14-4-2-3-13(6-14)8-18/h2-6,15,17,22H,7,9-11H2,1H3,(H,19,20)/t15-,17-/m1/s1.

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

3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 135089966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).