3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide

C22H20Br2Cl2N4O2 — CID 136592016

About 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide

3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide (PubChem CID 136592016) has the molecular formula C22H20Br2Cl2N4O2 and a molecular weight of 603.14 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide
• PubChem CID: 136592016
• Molecular Formula: C22H20Br2Cl2N4O2
• Molecular Weight: 603.14 g/mol
• Exact Mass: 599.93
• IUPAC Name: 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide
• SMILES: CC(C)(C)c1cc(C(=O)NN=Cc2cc(Br)c(O)c(Br)c2)n(Cc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C22H20Br2Cl2N4O2/c1-22(2,3)19-9-18(30(29-19)11-13-4-5-14(25)8-17(13)26)21(32)28-27-10-12-6-15(23)20(31)16(24)7-12/h4-10,31H,11H2,1-3H3,(H,28,32)
• InChIKey: CWBTUOPZAZZZTH-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 79.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide (CID 136592016) is 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)NN=Cc2cc(Br)c(O)c(Br)c2)n(Cc2ccc(Cl)cc2Cl)n1.

What is the InChIKey of 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide?

The InChIKey is CWBTUOPZAZZZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2Cl2N4O2/c1-22(2,3)19-9-18(30(29-19)11-13-4-5-14(25)8-17(13)26)21(32)28-27-10-12-6-15(23)20(31)16(24)7-12/h4-10,31H,11H2,1-3H3,(H,28,32).

What are the key properties of 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide?

3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 603.14 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 136592016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).