8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C20H27F6N7O4 — CID 155832963

About 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832963) has the molecular formula C20H27F6N7O4 and a molecular weight of 543.47 g/mol. Its IUPAC name is 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155832963
• Molecular Formula: C20H27F6N7O4
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.20
• IUPAC Name: 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCCn3c(CN4CCCC4)nnc3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N7.2C2HF3O2/c1-20-10-14(9-17-20)11-22-7-4-8-23-15(18-19-16(23)13-22)12-21-5-2-3-6-21;2*3-2(4,5)1(6)7/h9-10H,2-8,11-13H2,1H3;2*(H,6,7)
• InChIKey: MHQVRVMLFPNLGJ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 129.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155832963) is 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCCn3c(CN4CCCC4)nnc3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MHQVRVMLFPNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7.2C2HF3O2/c1-20-10-14(9-17-20)11-22-7-4-8-23-15(18-19-16(23)13-22)12-21-5-2-3-6-21;2*3-2(4,5)1(6)7/h9-10H,2-8,11-13H2,1H3;2*(H,6,7).

What are the key properties of 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1-methylpyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).