2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile

C21H18N4O2 — CID 121442756

About 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile

2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile (PubChem CID 121442756) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile
• PubChem CID: 121442756
• Molecular Formula: C21H18N4O2
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.14
• IUPAC Name: 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile
• SMILES: N#Cc1ccccc1OCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1
• InChI: InChI=1S/C21H18N4O2/c22-12-16-8-4-5-9-19(16)27-14-20(26)25-11-10-18-17(13-25)21(24-23-18)15-6-2-1-3-7-15/h1-9H,10-11,13-14H2,(H,23,24)
• InChIKey: BVNUVWWFAWPSQF-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 82.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile?

The IUPAC name of 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile (CID 121442756) is 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile.

What is the SMILES notation for 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile?

The canonical SMILES for 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile is N#Cc1ccccc1OCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1.

What is the InChIKey of 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile?

The InChIKey is BVNUVWWFAWPSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c22-12-16-8-4-5-9-19(16)27-14-20(26)25-11-10-18-17(13-25)21(24-23-18)15-6-2-1-3-7-15/h1-9H,10-11,13-14H2,(H,23,24).

What are the key properties of 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile?

2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile has a molecular weight of 358.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethoxy]benzonitrile is sourced from PubChem (CID 121442756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).