N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide

C54H53Cl4N7O9 — CID 159861089

About N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide

N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide (PubChem CID 159861089) has the molecular formula C54H53Cl4N7O9 and a molecular weight of 1085.87 g/mol. Its IUPAC name is N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide.

Molecular Properties

• Compound Name: N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide
• PubChem CID: 159861089
• Molecular Formula: C54H53Cl4N7O9
• Molecular Weight: 1085.87 g/mol
• Exact Mass: 1083.27
• IUPAC Name: N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide
• SMILES: C=C(C)C(=O)NC1=NN(c2c(C)cc(C)cc2Cl)C(=O)C1.C=C(C)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl.C=CC(=O)Nc1ccc(OC(C(=O)Nc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C22H22Cl2N2O4.C17H15ClN2O3.C15H16ClN3O2/c1-5-18(27)25-14-7-9-15(10-8-14)30-19(20(28)22(2,3)4)21(29)26-17-11-6-13(23)12-16(17)24;1-10(2)16(22)19-13-9-15(21)14(8-12(13)18)20-17(23)11-6-4-3-5-7-11;1-8(2)15(21)17-12-7-13(20)19(18-12)14-10(4)5-9(3)6-11(14)16/h5-12,19H,1H2,2-4H3,(H,25,27)(H,26,29);3-9,21H,1H2,2H3,(H,19,22)(H,20,23);5-6H,1,7H2,2-4H3,(H,17,18,21)
• InChIKey: NRDQRWSNAPJBPM-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 224.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.87
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide?

The IUPAC name of N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide (CID 159861089) is N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide.

What is the SMILES notation for N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide?

The canonical SMILES for N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide is C=C(C)C(=O)NC1=NN(c2c(C)cc(C)cc2Cl)C(=O)C1.C=C(C)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl.C=CC(=O)Nc1ccc(OC(C(=O)Nc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)cc1.

What is the InChIKey of N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide?

The InChIKey is NRDQRWSNAPJBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4.C17H15ClN2O3.C15H16ClN3O2/c1-5-18(27)25-14-7-9-15(10-8-14)30-19(20(28)22(2,3)4)21(29)26-17-11-6-13(23)12-16(17)24;1-10(2)16(22)19-13-9-15(21)14(8-12(13)18)20-17(23)11-6-4-3-5-7-11;1-8(2)15(21)17-12-7-13(20)19(18-12)14-10(4)5-9(3)6-11(14)16/h5-12,19H,1H2,2-4H3,(H,25,27)(H,26,29);3-9,21H,1H2,2H3,(H,19,22)(H,20,23);5-6H,1,7H2,2-4H3,(H,17,18,21).

What are the key properties of N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide?

N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide has a molecular weight of 1085.87 g/mol, XLogP of 11.63, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-2-methylprop-2-enamide;N-[5-chloro-2-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]benzamide;N-(2,4-dichlorophenyl)-4,4-dimethyl-3-oxo-2-[4-(prop-2-enoylamino)phenoxy]pentanamide is sourced from PubChem (CID 159861089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).