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

C25H23Cl2F3N6O5 — CID 155511250

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C/C=C/C(=O)Nc1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22Cl2N6O3.C2HF3O2/c1-31(2)11-5-10-19(32)27-14-6-3-7-15(12-14)28-23(34)21-18(13-26-30-21)29-22(33)20-16(24)8-4-9-17(20)25;3-2(4,5)1(6)7/h3-10,12-13H,11H2,1-2H3,(H,26,30)(H,27,32)(H,28,34)(H,29,33);(H,6,7)/b10-5+;
InChIKeyHQXRWBIKHRSUES-OAZHBLANSA-N
MW615.40 g/mol
LogP4.91
Rot. Bonds8

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

4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155511250) has the molecular formula C25H23Cl2F3N6O5 and a molecular weight of 615.40 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155511250
Molecular FormulaC25H23Cl2F3N6O5
Molecular Weight615.40 g/mol
Exact Mass614.11
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C/C=C/C(=O)Nc1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22Cl2N6O3.C2HF3O2/c1-31(2)11-5-10-19(32)27-14-6-3-7-15(12-14)28-23(34)21-18(13-26-30-21)29-22(33)20-16(24)8-4-9-17(20)25;3-2(4,5)1(6)7/h3-10,12-13H,11H2,1-2H3,(H,26,30)(H,27,32)(H,28,34)(H,29,33);(H,6,7)/b10-5+;
InChIKeyHQXRWBIKHRSUES-OAZHBLANSA-N
XLogP4.91
TPSA156.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.40
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(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-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155511250) is 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(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-[3-[[(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-[3-[[(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)Nc1cccc(NC(=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]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HQXRWBIKHRSUES-OAZHBLANSA-N. The full InChI is InChI=1S/C23H22Cl2N6O3.C2HF3O2/c1-31(2)11-5-10-19(32)27-14-6-3-7-15(12-14)28-23(34)21-18(13-26-30-21)29-22(33)20-16(24)8-4-9-17(20)25;3-2(4,5)1(6)7/h3-10,12-13H,11H2,1-2H3,(H,26,30)(H,27,32)(H,28,34)(H,29,33);(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]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(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-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155511250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).