7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

C21H22F9N7O6 — CID 155834600

About 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155834600) has the molecular formula C21H22F9N7O6 and a molecular weight of 639.43 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834600
• Molecular Formula: C21H22F9N7O6
• Molecular Weight: 639.43 g/mol
• Exact Mass: 639.15
• IUPAC Name: 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CCn3c(Cn4cccn4)cnc3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H19N7.3C2HF3O2/c1-19-9-13(7-18-19)10-20-5-6-22-14(8-16-15(22)12-20)11-21-4-2-3-17-21;3*3-2(4,5)1(6)7/h2-4,7-9H,5-6,10-12H2,1H3;3*(H,6,7)
• InChIKey: ATBDNPNTMVLPEX-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 168.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.43
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 155834600) is 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCn3c(Cn4cccn4)cnc3C2)cn1.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 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ATBDNPNTMVLPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7.3C2HF3O2/c1-19-9-13(7-18-19)10-20-5-6-22-14(8-16-15(22)12-20)11-21-4-2-3-17-21;3*3-2(4,5)1(6)7/h2-4,7-9H,5-6,10-12H2,1H3;3*(H,6,7).

What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?

7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 639.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-methylpyrazol-4-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).