1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one

C32H42ClN5O2 — CID 110066507

About 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one

1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one (PubChem CID 110066507) has the molecular formula C32H42ClN5O2 and a molecular weight of 564.17 g/mol. Its IUPAC name is 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one
• PubChem CID: 110066507
• Molecular Formula: C32H42ClN5O2
• Molecular Weight: 564.17 g/mol
• Exact Mass: 563.30
• IUPAC Name: 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one
• SMILES: CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cc(CC(C)C)nn2C)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C32H42ClN5O2/c1-5-10-31(39)38-16-9-15-36(22-25-11-7-6-8-12-25)17-18-37(23-26-13-14-27(33)20-29(26)38)32(40)30-21-28(19-24(2)3)34-35(30)4/h6-8,11-14,20-21,24H,5,9-10,15-19,22-23H2,1-4H3
• InChIKey: QOOMDBGCICKUFX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.17
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

The IUPAC name of 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one (CID 110066507) is 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one.

What is the SMILES notation for 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

The canonical SMILES for 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one is CCCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cc(CC(C)C)nn2C)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

The InChIKey is QOOMDBGCICKUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN5O2/c1-5-10-31(39)38-16-9-15-36(22-25-11-7-6-8-12-25)17-18-37(23-26-13-14-27(33)20-29(26)38)32(40)30-21-28(19-24(2)3)34-35(30)4/h6-8,11-14,20-21,24H,5,9-10,15-19,22-23H2,1-4H3.

What are the key properties of 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one?

1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one has a molecular weight of 564.17 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-14-chloro-9-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]butan-1-one is sourced from PubChem (CID 110066507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).