5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C23H22ClN7 — CID 118159437

About 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159437) has the molecular formula C23H22ClN7 and a molecular weight of 431.93 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 118159437
• Molecular Formula: C23H22ClN7
• Molecular Weight: 431.93 g/mol
• Exact Mass: 431.16
• IUPAC Name: 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: Cc1nnc2ccc3c(cc(-c4ccn(C5CN(C)C5)n4)n3Cc3cccc(Cl)c3)n12
• InChI: InChI=1S/C23H22ClN7/c1-15-25-26-23-7-6-20-22(31(15)23)11-21(29(20)12-16-4-3-5-17(24)10-16)19-8-9-30(27-19)18-13-28(2)14-18/h3-11,18H,12-14H2,1-2H3
• InChIKey: QNBJMMWSFJZEFI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 56.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.93
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159437) is 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1nnc2ccc3c(cc(-c4ccn(C5CN(C)C5)n4)n3Cc3cccc(Cl)c3)n12.

What is the InChIKey of 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is QNBJMMWSFJZEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7/c1-15-25-26-23-7-6-20-22(31(15)23)11-21(29(20)12-16-4-3-5-17(24)10-16)19-8-9-30(27-19)18-13-28(2)14-18/h3-11,18H,12-14H2,1-2H3.

What are the key properties of 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 431.93 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorophenyl)methyl]-12-methyl-4-[1-(1-methylazetidin-3-yl)pyrazol-3-yl]-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).