3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

C25H24F3N5O3 — CID 166179176

About 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 166179176) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 166179176
• Molecular Formula: C25H24F3N5O3
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.18
• IUPAC Name: 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CN(Cc1ccccc1)C1CCN(C(=O)c2ccn(-c3cccc(C#N)c3)n2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23N5O.C2HF3O2/c1-26(16-18-6-3-2-4-7-18)21-10-12-27(17-21)23(29)22-11-13-28(25-22)20-9-5-8-19(14-20)15-24;3-2(4,5)1(6)7/h2-9,11,13-14,21H,10,12,16-17H2,1H3;(H,6,7)
• InChIKey: ZXJRNJJTBOMTJZ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 102.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 166179176) is 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)C1CCN(C(=O)c2ccn(-c3cccc(C#N)c3)n2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is ZXJRNJJTBOMTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O.C2HF3O2/c1-26(16-18-6-3-2-4-7-18)21-10-12-27(17-21)23(29)22-11-13-28(25-22)20-9-5-8-19(14-20)15-24;3-2(4,5)1(6)7/h2-9,11,13-14,21H,10,12,16-17H2,1H3;(H,6,7).

What are the key properties of 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?

3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 499.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166179176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).