1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide

C29H27Cl3N4O2 — CID 135986074

About 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide

1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide (PubChem CID 135986074) has the molecular formula C29H27Cl3N4O2 and a molecular weight of 569.92 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide
• PubChem CID: 135986074
• Molecular Formula: C29H27Cl3N4O2
• Molecular Weight: 569.92 g/mol
• Exact Mass: 568.12
• IUPAC Name: 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide
• SMILES: C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1)c1cc(Cl)cc(Cl)c1O
• InChI: InChI=1S/C29H27Cl3N4O2/c1-17(23-13-22(31)14-24(32)27(23)37)33-34-28(38)26-15-25(19-7-11-21(30)12-8-19)35-36(26)16-18-5-9-20(10-6-18)29(2,3)4/h5-15,37H,16H2,1-4H3,(H,34,38)/b33-17+
• InChIKey: WHAGJISOUFQFNY-ATZGPIRCSA-N
• XLogP: 7.72
• TPSA: 79.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.92
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide?

The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide (CID 135986074) is 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide.

What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide?

The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1)c1cc(Cl)cc(Cl)c1O.

What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide?

The InChIKey is WHAGJISOUFQFNY-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H27Cl3N4O2/c1-17(23-13-22(31)14-24(32)27(23)37)33-34-28(38)26-15-25(19-7-11-21(30)12-8-19)35-36(26)16-18-5-9-20(10-6-18)29(2,3)4/h5-15,37H,16H2,1-4H3,(H,34,38)/b33-17+.

What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide?

1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide has a molecular weight of 569.92 g/mol, XLogP of 7.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 135986074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).