2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C24H26F3N5O5 — CID 18549344

About 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 18549344) has the molecular formula C24H26F3N5O5 and a molecular weight of 521.50 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18549344
• Molecular Formula: C24H26F3N5O5
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CCOCC2)ccc1NC(=O)c1cc(C)nn1-c1cccc(N)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25N5O3.C2HF3O2/c1-15-12-20(27(25-15)18-5-3-4-16(23)13-18)22(28)24-19-7-6-17(14-21(19)29-2)26-8-10-30-11-9-26;3-2(4,5)1(6)7/h3-7,12-14H,8-11,23H2,1-2H3,(H,24,28);(H,6,7)
• InChIKey: XETNHIXJKYRUII-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 18549344) is 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2CCOCC2)ccc1NC(=O)c1cc(C)nn1-c1cccc(N)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XETNHIXJKYRUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.C2HF3O2/c1-15-12-20(27(25-15)18-5-3-4-16(23)13-18)22(28)24-19-7-6-17(14-21(19)29-2)26-8-10-30-11-9-26;3-2(4,5)1(6)7/h3-7,12-14H,8-11,23H2,1-2H3,(H,24,28);(H,6,7).

What are the key properties of 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminophenyl)-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18549344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).