1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one

C25H26ClN7O — CID 166710361

About 1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one

1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one (PubChem CID 166710361) has the molecular formula C25H26ClN7O and a molecular weight of 475.98 g/mol. Its IUPAC name is 1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
• PubChem CID: 166710361
• Molecular Formula: C25H26ClN7O
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.19
• IUPAC Name: 1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CC(n2ccc(C3=CC4C(C=Cc5nnc(C)n54)N3Cc3cccc(Cl)c3)n2)C1
• InChI: InChI=1S/C25H26ClN7O/c1-3-25(34)30-14-19(15-30)32-10-9-20(29-32)22-12-23-21(7-8-24-28-27-16(2)33(23)24)31(22)13-17-5-4-6-18(26)11-17/h4-12,19,21,23H,3,13-15H2,1-2H3
• InChIKey: GJQBSEQRHDJXNH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 72.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one (CID 166710361) is 1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one is CCC(=O)N1CC(n2ccc(C3=CC4C(C=Cc5nnc(C)n54)N3Cc3cccc(Cl)c3)n2)C1.

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

The InChIKey is GJQBSEQRHDJXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O/c1-3-25(34)30-14-19(15-30)32-10-9-20(29-32)22-12-23-21(7-8-24-28-27-16(2)33(23)24)31(22)13-17-5-4-6-18(26)11-17/h4-12,19,21,23H,3,13-15H2,1-2H3.

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

1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one has a molecular weight of 475.98 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 166710361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).