4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C29H21Cl2F3N6O6 — CID 155550938

About 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155550938) has the molecular formula C29H21Cl2F3N6O6 and a molecular weight of 677.42 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155550938
• Molecular Formula: C29H21Cl2F3N6O6
• Molecular Weight: 677.42 g/mol
• Exact Mass: 676.09
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H20Cl2N6O4.C2HF3O2/c1-2-22(36)31-18-6-3-5-15(13-18)25(37)32-16-9-11-17(12-10-16)33-27(39)24-21(14-30-35-24)34-26(38)23-19(28)7-4-8-20(23)29;3-2(4,5)1(6)7/h2-14H,1H2,(H,30,35)(H,31,36)(H,32,37)(H,33,39)(H,34,38);(H,6,7)
• InChIKey: DSXVPOMVOGTYHE-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 182.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.42
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	6
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-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155550938) is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is DSXVPOMVOGTYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N6O4.C2HF3O2/c1-2-22(36)31-18-6-3-5-15(13-18)25(37)32-16-9-11-17(12-10-16)33-27(39)24-21(14-30-35-24)34-26(38)23-19(28)7-4-8-20(23)29;3-2(4,5)1(6)7/h2-14H,1H2,(H,30,35)(H,31,36)(H,32,37)(H,33,39)(H,34,38);(H,6,7).

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 677.42 g/mol, XLogP of 6.23, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155550938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).