5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N6O4 — CID 155839991

About 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839991) has the molecular formula C23H32F6N6O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839991
• Molecular Formula: C23H32F6N6O4
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.24
• IUPAC Name: 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(CN2Cc3ccnn3CC(CN3CCCCC3)C2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H30N6.2C2HF3O2/c1-16-10-19(22(2)21-16)15-24-12-17(11-23-8-4-3-5-9-23)13-25-18(14-24)6-7-20-25;2*3-2(4,5)1(6)7/h6-7,10,17H,3-5,8-9,11-15H2,1-2H3;2*(H,6,7)
• InChIKey: OVYPSMKEMHIBSD-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155839991) is 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CN2Cc3ccnn3CC(CN3CCCCC3)C2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OVYPSMKEMHIBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.2C2HF3O2/c1-16-10-19(22(2)21-16)15-24-12-17(11-23-8-4-3-5-9-23)13-25-18(14-24)6-7-20-25;2*3-2(4,5)1(6)7/h6-7,10,17H,3-5,8-9,11-15H2,1-2H3;2*(H,6,7).

What are the key properties of 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?

5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.54 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).