1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

C28H41N5O2 — CID 155991557

About 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (PubChem CID 155991557) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 155991557
• Molecular Formula: C28H41N5O2
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.33
• IUPAC Name: 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cc(C3CC3)[nH]n2)Cc2ccccc21
• InChI: InChI=1S/C28H41N5O2/c1-20(2)16-27(34)33-13-7-12-31(18-21(3)4)14-15-32(19-23-8-5-6-9-26(23)33)28(35)25-17-24(29-30-25)22-10-11-22/h5-6,8-9,17,20-22H,7,10-16,18-19H2,1-4H3,(H,29,30)
• InChIKey: OWEOXBKNHLXYRX-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (CID 155991557) is 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cc(C3CC3)[nH]n2)Cc2ccccc21.

What is the InChIKey of 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is OWEOXBKNHLXYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O2/c1-20(2)16-27(34)33-13-7-12-31(18-21(3)4)14-15-32(19-23-8-5-6-9-26(23)33)28(35)25-17-24(29-30-25)22-10-11-22/h5-6,8-9,17,20-22H,7,10-16,18-19H2,1-4H3,(H,29,30).

What are the key properties of 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 479.67 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 155991557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).