3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide

C23H22ClN7O — CID 118159529

About 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide

3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide (PubChem CID 118159529) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide
• PubChem CID: 118159529
• Molecular Formula: C23H22ClN7O
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.16
• IUPAC Name: 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide
• SMILES: CNC(=O)CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cccc(Cl)c2)n1
• InChI: InChI=1S/C23H22ClN7O/c1-15-26-27-22-7-6-19-21(31(15)22)13-20(30(19)14-16-4-3-5-17(24)12-16)18-8-10-29(28-18)11-9-23(32)25-2/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,25,32)
• InChIKey: BGHKJWKJAMPBSX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide?

The IUPAC name of 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide (CID 118159529) is 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide.

What is the SMILES notation for 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide?

The canonical SMILES for 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide is CNC(=O)CCn1ccc(-c2cc3c(ccc4nnc(C)n43)n2Cc2cccc(Cl)c2)n1.

What is the InChIKey of 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide?

The InChIKey is BGHKJWKJAMPBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c1-15-26-27-22-7-6-19-21(31(15)22)13-20(30(19)14-16-4-3-5-17(24)12-16)18-8-10-29(28-18)11-9-23(32)25-2/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,25,32).

What are the key properties of 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide?

3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide has a molecular weight of 447.93 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(3-chlorophenyl)methyl]-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]-N-methylpropanamide is sourced from PubChem (CID 118159529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).