1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N6O4 — CID 155844510

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

1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844510) has the molecular formula C20H28F6N6O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is 1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155844510
• Molecular Formula: C20H28F6N6O4
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.21
• IUPAC Name: 1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(CN2Cc3ccnn3CC(CN(C)C)C2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N6.2C2HF3O2/c1-13-7-16(20(4)18-13)12-21-9-14(8-19(2)3)10-22-15(11-21)5-6-17-22;2*3-2(4,5)1(6)7/h5-7,14H,8-12H2,1-4H3;2*(H,6,7)
• InChIKey: FKFZFMSDIZOZMR-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155844510) is 1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is FKFZFMSDIZOZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6.2C2HF3O2/c1-13-7-16(20(4)18-13)12-21-9-14(8-19(2)3)10-22-15(11-21)5-6-17-22;2*3-2(4,5)1(6)7/h5-7,14H,8-12H2,1-4H3;2*(H,6,7).

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

1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,5-dimethylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).