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

C22H21Br2FN4O2 — CID 136636470

IUPAC3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2cc(Br)c(O)c(Br)c2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H21Br2FN4O2/c1-22(2,3)19-10-18(29(28-19)12-13-4-6-15(25)7-5-13)21(31)27-26-11-14-8-16(23)20(30)17(24)9-14/h4-11,30H,12H2,1-3H3,(H,27,31)
InChIKeyQLRMBJXIZVGTAM-UHFFFAOYSA-N
MW552.24 g/mol
LogP5.36
Rot. Bonds5

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

3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide (PubChem CID 136636470) has the molecular formula C22H21Br2FN4O2 and a molecular weight of 552.24 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
PubChem CID136636470
Molecular FormulaC22H21Br2FN4O2
Molecular Weight552.24 g/mol
Exact Mass550.00
IUPAC Name3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=Cc2cc(Br)c(O)c(Br)c2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H21Br2FN4O2/c1-22(2,3)19-10-18(29(28-19)12-13-4-6-15(25)7-5-13)21(31)27-26-11-14-8-16(23)20(30)17(24)9-14/h4-11,30H,12H2,1-3H3,(H,27,31)
InChIKeyQLRMBJXIZVGTAM-UHFFFAOYSA-N
XLogP5.36
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.24
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

5-tert-Butyl-2-phenyl-2H-pyrazole-3-carboxylic acid (4-hydroxy-benzylidene)-hydrazide
CID 135498037
3-tert-butyl-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 135993287
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136159897
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 136639783
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 2417750
3,5-dibromo-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
CID 125775941
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 135691150
3-tert-butyl-N-[(4-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
CID 1083326
3-tert-butyl-N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-phenyl-1H-pyrazole-5-carbohydrazide
CID 135613551
3-tert-butyl-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carboxamide
CID 135923613
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 136159910
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 136508317

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide (CID 136636470) is 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)NN=Cc2cc(Br)c(O)c(Br)c2)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is QLRMBJXIZVGTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2FN4O2/c1-22(2,3)19-10-18(29(28-19)12-13-4-6-15(25)7-5-13)21(31)27-26-11-14-8-16(23)20(30)17(24)9-14/h4-11,30H,12H2,1-3H3,(H,27,31).
What are the key properties of 3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide?
3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 552.24 g/mol, XLogP of 5.36, 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-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 136636470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).