1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

C33H38N6O2 — CID 133073016

About 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone

1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (PubChem CID 133073016) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• PubChem CID: 133073016
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
• SMILES: CCCn1nccc1C(=O)N1CCN(Cc2ccccc2)CCCN(C(C)=O)c2ccc(-c3cccnc3)cc2C1
• InChI: InChI=1S/C33H38N6O2/c1-3-17-39-32(14-16-35-39)33(41)37-21-20-36(24-27-9-5-4-6-10-27)18-8-19-38(26(2)40)31-13-12-28(22-30(31)25-37)29-11-7-15-34-23-29/h4-7,9-16,22-23H,3,8,17-21,24-25H2,1-2H3
• InChIKey: BNFDKRWKNLSSEK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The IUPAC name of 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone (CID 133073016) is 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone.

What is the SMILES notation for 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The canonical SMILES for 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is CCCn1nccc1C(=O)N1CCN(Cc2ccccc2)CCCN(C(C)=O)c2ccc(-c3cccnc3)cc2C1.

What is the InChIKey of 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

The InChIKey is BNFDKRWKNLSSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-3-17-39-32(14-16-35-39)33(41)37-21-20-36(24-27-9-5-4-6-10-27)18-8-19-38(26(2)40)31-13-12-28(22-30(31)25-37)29-11-7-15-34-23-29/h4-7,9-16,22-23H,3,8,17-21,24-25H2,1-2H3.

What are the key properties of 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone?

1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone has a molecular weight of 550.71 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-9-(2-propylpyrazole-3-carbonyl)-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone is sourced from PubChem (CID 133073016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).