4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C26H25Cl2F3N6O5 — CID 155561389

About 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155561389) has the molecular formula C26H25Cl2F3N6O5 and a molecular weight of 629.42 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155561389
• Molecular Formula: C26H25Cl2F3N6O5
• Molecular Weight: 629.42 g/mol
• Exact Mass: 628.12
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(CNC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24Cl2N6O3.C2HF3O2/c1-32(2)11-5-10-20(33)29-16-7-3-6-15(12-16)13-27-24(35)22-19(14-28-31-22)30-23(34)21-17(25)8-4-9-18(21)26;3-2(4,5)1(6)7/h3-10,12,14H,11,13H2,1-2H3,(H,27,35)(H,28,31)(H,29,33)(H,30,34);(H,6,7)/b10-5+
• InChIKey: HRKJQHKAFOCTGY-OAZHBLANSA-N
• XLogP: 4.59
• TPSA: 156.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.42
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155561389) is 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C/C=C/C(=O)Nc1cccc(CNC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HRKJQHKAFOCTGY-OAZHBLANSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3.C2HF3O2/c1-32(2)11-5-10-20(33)29-16-7-3-6-15(12-16)13-27-24(35)22-19(14-28-31-22)30-23(34)21-17(25)8-4-9-18(21)26;3-2(4,5)1(6)7/h3-10,12,14H,11,13H2,1-2H3,(H,27,35)(H,28,31)(H,29,33)(H,30,34);(H,6,7)/b10-5+;.

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 629.42 g/mol, XLogP of 4.59, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155561389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).