2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C26H24N8O — CID 118159415

About 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118159415) has the molecular formula C26H24N8O and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 118159415
• Molecular Formula: C26H24N8O
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.21
• IUPAC Name: 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CC(=O)N1CC(CC#N)(n2ccc(-c3cc4c(ccc5nnc(C)n54)n3Cc3ccccc3)n2)C1
• InChI: InChI=1S/C26H24N8O/c1-18-28-29-25-9-8-22-24(34(18)25)14-23(32(22)15-20-6-4-3-5-7-20)21-10-13-33(30-21)26(11-12-27)16-31(17-26)19(2)35/h3-10,13-14H,11,15-17H2,1-2H3
• InChIKey: IUTIRMGLQJKWIQ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 97.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 118159415) is 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(=O)N1CC(CC#N)(n2ccc(-c3cc4c(ccc5nnc(C)n54)n3Cc3ccccc3)n2)C1.

What is the InChIKey of 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is IUTIRMGLQJKWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O/c1-18-28-29-25-9-8-22-24(34(18)25)14-23(32(22)15-20-6-4-3-5-7-20)21-10-13-33(30-21)26(11-12-27)16-31(17-26)19(2)35/h3-10,13-14H,11,15-17H2,1-2H3.

What are the key properties of 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 464.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-acetyl-3-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118159415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).