cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O6 — CID 155835243

About cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)

cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835243) has the molecular formula C23H24F6N4O6 and a molecular weight of 566.46 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835243
• Molecular Formula: C23H24F6N4O6
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.16
• IUPAC Name: cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(C1CC=CC1)N1Cc2ccnn2CC(COc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H22N4O2.2C2HF3O2/c24-19(16-4-1-2-5-16)22-11-15(12-23-17(13-22)7-9-21-23)14-25-18-6-3-8-20-10-18;2*3-2(4,5)1(6)7/h1-3,6-10,15-16H,4-5,11-14H2;2*(H,6,7)
• InChIKey: QBLWKNFVKIQWSJ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 134.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155835243) is cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(C1CC=CC1)N1Cc2ccnn2CC(COc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QBLWKNFVKIQWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.2C2HF3O2/c24-19(16-4-1-2-5-16)22-11-15(12-23-17(13-22)7-9-21-23)14-25-18-6-3-8-20-10-18;2*3-2(4,5)1(6)7/h1-3,6-10,15-16H,4-5,11-14H2;2*(H,6,7).

What are the key properties of cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopent-3-en-1-yl-[7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).