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

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

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155519950) has the molecular formula C25H23Cl2F3N6O5 and a molecular weight of 615.40 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID	155519950
Molecular Formula	C25H23Cl2F3N6O5
Molecular Weight	615.40 g/mol
Exact Mass	614.11
IUPAC Name	4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILES	CN(C)C/C=C/C(=O)Nc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)cc1.O=C(O)C(F)(F)F
InChI	InChI=1S/C23H22Cl2N6O3.C2HF3O2/c1-31(2)12-4-7-19(32)27-14-8-10-15(11-9-14)28-23(34)21-18(13-26-30-21)29-22(33)20-16(24)5-3-6-17(20)25;3-2(4,5)1(6)7/h3-11,13H,12H2,1-2H3,(H,26,30)(H,27,32)(H,28,34)(H,29,33);(H,6,7)/b7-4+;
InChIKey	INHYSMHAPOBUCZ-KQGICBIGSA-N
XLogP	4.91
TPSA	156.52 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.40
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155519950) is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C/C=C/C(=O)Nc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is INHYSMHAPOBUCZ-KQGICBIGSA-N. The full InChI is InChI=1S/C23H22Cl2N6O3.C2HF3O2/c1-31(2)12-4-7-19(32)27-14-8-10-15(11-9-14)28-23(34)21-18(13-26-30-21)29-22(33)20-16(24)5-3-6-17(20)25;3-2(4,5)1(6)7/h3-11,13H,12H2,1-2H3,(H,26,30)(H,27,32)(H,28,34)(H,29,33);(H,6,7)/b7-4+;.

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

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 615.40 g/mol, XLogP of 4.91, 8 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-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155519950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).