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

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

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-2-methylphenyl]-1H-pyrazole-3-carboxamide (PubChem CID 151563525) has the molecular formula C31H29Cl2N7O4 and a molecular weight of 634.52 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-2-methylphenyl]-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]-2-methylphenyl]-1H-pyrazole-3-carboxamide
PubChem CID	151563525
Molecular Formula	C31H29Cl2N7O4
Molecular Weight	634.52 g/mol
Exact Mass	633.17
IUPAC Name	4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-2-methylphenyl]-1H-pyrazole-3-carboxamide
SMILES	Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1NC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChI	InChI=1S/C31H29Cl2N7O4/c1-18-15-21(36-29(42)19-7-4-8-20(16-19)35-26(41)11-6-14-40(2)3)12-13-24(18)37-31(44)28-25(17-34-39-28)38-30(43)27-22(32)9-5-10-23(27)33/h4-13,15-17H,14H2,1-3H3,(H,34,39)(H,35,41)(H,36,42)(H,37,44)(H,38,43)/b11-6+
InChIKey	QCYSXNCFZLWWQY-IZZDOVSWSA-N
XLogP	5.84
TPSA	148.32 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	5.84
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-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-2-methylphenyl]-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]-2-methylphenyl]-1H-pyrazole-3-carboxamide (CID 151563525) is 4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-2-methylphenyl]-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]-2-methylphenyl]-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]-2-methylphenyl]-1H-pyrazole-3-carboxamide is Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1NC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl.

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

The InChIKey is QCYSXNCFZLWWQY-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H29Cl2N7O4/c1-18-15-21(36-29(42)19-7-4-8-20(16-19)35-26(41)11-6-14-40(2)3)12-13-24(18)37-31(44)28-25(17-34-39-28)38-30(43)27-22(32)9-5-10-23(27)33/h4-13,15-17H,14H2,1-3H3,(H,34,39)(H,35,41)(H,36,42)(H,37,44)(H,38,43)/b11-6+.

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

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-2-methylphenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 634.52 g/mol, XLogP of 5.84, 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]-2-methylphenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 151563525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).