cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

C18H21F3N6O3 — CID 155869522

About cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869522) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155869522
• Molecular Formula: C18H21F3N6O3
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.16
• IUPAC Name: cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(C1CC=CC1)N1CCCn2c(nnc2Cn2cccn2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H20N6O.C2HF3O2/c23-16(13-5-1-2-6-13)20-8-4-10-22-14(11-20)18-19-15(22)12-21-9-3-7-17-21;3-2(4,5)1(6)7/h1-3,7,9,13H,4-6,8,10-12H2;(H,6,7)
• InChIKey: CNBPAWOPWVYTKU-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.40
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
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-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155869522) is cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC=CC1)N1CCCn2c(nnc2Cn2cccn2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is CNBPAWOPWVYTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C2HF3O2/c23-16(13-5-1-2-6-13)20-8-4-10-22-14(11-20)18-19-15(22)12-21-9-3-7-17-21;3-2(4,5)1(6)7/h1-3,7,9,13H,4-6,8,10-12H2;(H,6,7).

What are the key properties of cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?

cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopent-3-en-1-yl-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).