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

C30H27Cl2N7O4 — CID 152631606

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

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 152631606) has the molecular formula C30H27Cl2N7O4 and a molecular weight of 620.50 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide
• PubChem CID: 152631606
• Molecular Formula: C30H27Cl2N7O4
• Molecular Weight: 620.50 g/mol
• Exact Mass: 619.15
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)c1
• InChI: InChI=1S/C30H27Cl2N7O4/c1-39(2)15-5-10-25(40)34-21-7-3-6-18(16-21)28(41)35-19-11-13-20(14-12-19)36-30(43)27-24(17-33-38-27)37-29(42)26-22(31)8-4-9-23(26)32/h3-14,16-17H,15H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,43)(H,37,42)/b10-5+
• InChIKey: ZDQOAQIVXDLRDY-BJMVGYQFSA-N
• XLogP: 5.53
• TPSA: 148.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.50
LogP ≤ 5	5.53
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-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide (CID 152631606) is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide.

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

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide is CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)c1.

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

The InChIKey is ZDQOAQIVXDLRDY-BJMVGYQFSA-N. The full InChI is InChI=1S/C30H27Cl2N7O4/c1-39(2)15-5-10-25(40)34-21-7-3-6-18(16-21)28(41)35-19-11-13-20(14-12-19)36-30(43)27-24(17-33-38-27)37-29(42)26-22(31)8-4-9-23(26)32/h3-14,16-17H,15H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,43)(H,37,42)/b10-5+.

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

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 620.50 g/mol, XLogP of 5.53, 10 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-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 152631606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).