5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

C24H17Cl3N4O3 — CID 136663660

About 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (PubChem CID 136663660) has the molecular formula C24H17Cl3N4O3 and a molecular weight of 515.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
• PubChem CID: 136663660
• Molecular Formula: C24H17Cl3N4O3
• Molecular Weight: 515.78 g/mol
• Exact Mass: 514.04
• IUPAC Name: 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)N/N=C/c2ccc(O)c(O)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C24H17Cl3N4O3/c1-13-22(24(34)29-28-12-14-2-9-20(32)21(33)10-14)30-31(17-7-8-18(26)19(27)11-17)23(13)15-3-5-16(25)6-4-15/h2-12,32-33H,1H3,(H,29,34)/b28-12+
• InChIKey: PQQBAEOPOZSYLP-KVSWJAHQSA-N
• XLogP: 5.98
• TPSA: 99.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.78
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (CID 136663660) is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)N/N=C/c2ccc(O)c(O)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?

The InChIKey is PQQBAEOPOZSYLP-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H17Cl3N4O3/c1-13-22(24(34)29-28-12-14-2-9-20(32)21(33)10-14)30-31(17-7-8-18(26)19(27)11-17)23(13)15-3-5-16(25)6-4-15/h2-12,32-33H,1H3,(H,29,34)/b28-12+.

What are the key properties of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?

5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide has a molecular weight of 515.78 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 136663660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).