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

C18H23F6N7O5 — CID 171687968

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

2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171687968) has the molecular formula C18H23F6N7O5 and a molecular weight of 531.41 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171687968
• Molecular Formula: C18H23F6N7O5
• Molecular Weight: 531.41 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CC(=O)N1CCCn2c(nnc2Cn2cccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H21N7O.2C2HF3O2/c1-18(2)11-14(22)19-6-4-8-21-12(9-19)16-17-13(21)10-20-7-3-5-15-20;2*3-2(4,5)1(6)7/h3,5,7H,4,6,8-11H2,1-2H3;2*(H,6,7)
• InChIKey: LQCXAXBHUAJGIQ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 146.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 171687968) is 2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CC(=O)N1CCCn2c(nnc2Cn2cccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is LQCXAXBHUAJGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O.2C2HF3O2/c1-18(2)11-14(22)19-6-4-8-21-12(9-19)16-17-13(21)10-20-7-3-5-15-20;2*3-2(4,5)1(6)7/h3,5,7H,4,6,8-11H2,1-2H3;2*(H,6,7).

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

2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.41 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171687968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).