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

C29H28Cl2N4O2 — CID 135896325

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

1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide (PubChem CID 135896325) has the molecular formula C29H28Cl2N4O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
• PubChem CID: 135896325
• Molecular Formula: C29H28Cl2N4O2
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.16
• IUPAC Name: 1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide
• SMILES: C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1)c1cc(Cl)ccc1O
• InChI: InChI=1S/C29H28Cl2N4O2/c1-18(24-15-23(31)13-14-27(24)36)32-33-28(37)26-16-25(20-7-11-22(30)12-8-20)34-35(26)17-19-5-9-21(10-6-19)29(2,3)4/h5-16,36H,17H2,1-4H3,(H,33,37)/b32-18+
• InChIKey: YHQQJQQDOCXKPR-KCSSXMTESA-N
• XLogP: 7.06
• TPSA: 79.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	7.06
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]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide (CID 135896325) is 1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(C(C)(C)C)cc1)c1cc(Cl)ccc1O.

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

The InChIKey is YHQQJQQDOCXKPR-KCSSXMTESA-N. The full InChI is InChI=1S/C29H28Cl2N4O2/c1-18(24-15-23(31)13-14-27(24)36)32-33-28(37)26-16-25(20-7-11-22(30)12-8-20)34-35(26)17-19-5-9-21(10-6-19)29(2,3)4/h5-16,36H,17H2,1-4H3,(H,33,37)/b32-18+.

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

1-[(4-tert-butylphenyl)methyl]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide has a molecular weight of 535.48 g/mol, XLogP of 7.06, 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]-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-chlorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 135896325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).