N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)

C23H26F9N5O8 — CID 118747204

About N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)

N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747204) has the molecular formula C23H26F9N5O8 and a molecular weight of 671.47 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 118747204
• Molecular Formula: C23H26F9N5O8
• Molecular Weight: 671.47 g/mol
• Exact Mass: 671.16
• IUPAC Name: N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: COCCNC(=O)C1CN(Cc2ccncc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N5O2.3C2HF3O2/c1-24-9-8-19-17(23)15-11-21(10-14-2-5-18-6-3-14)13-16-4-7-20-22(16)12-15;3*3-2(4,5)1(6)7/h2-7,15H,8-13H2,1H3,(H,19,23);3*(H,6,7)
• InChIKey: VXZZFWWHKNOECF-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 184.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.47
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 118747204) is N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) is COCCNC(=O)C1CN(Cc2ccncc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is VXZZFWWHKNOECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.3C2HF3O2/c1-24-9-8-19-17(23)15-11-21(10-14-2-5-18-6-3-14)13-16-4-7-20-22(16)12-15;3*3-2(4,5)1(6)7/h2-7,15H,8-13H2,1H3,(H,19,23);3*(H,6,7).

What are the key properties of N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?

N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 671.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).