3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide

C21H20Br2N4O2 — CID 135613551

IUPAC3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)n(-c2ccccc2)n1
InChIInChI=1S/C21H20Br2N4O2/c1-21(2,3)18-11-17(27(26-18)15-7-5-4-6-8-15)20(29)25-24-12-13-9-14(22)10-16(23)19(13)28/h4-12,28H,1-3H3,(H,25,29)/b24-12+
InChIKeyHOEVWECELOFKMA-WYMPLXKRSA-N
MW520.23 g/mol
LogP5.16
Rot. Bonds4

About 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide

3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide (PubChem CID 135613551) has the molecular formula C21H20Br2N4O2 and a molecular weight of 520.23 g/mol. Its IUPAC name is 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
PubChem CID135613551
Molecular FormulaC21H20Br2N4O2
Molecular Weight520.23 g/mol
Exact Mass518.00
IUPAC Name3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)n(-c2ccccc2)n1
InChIInChI=1S/C21H20Br2N4O2/c1-21(2,3)18-11-17(27(26-18)15-7-5-4-6-8-15)20(29)25-24-12-13-9-14(22)10-16(23)19(13)28/h4-12,28H,1-3H3,(H,25,29)/b24-12+
InChIKeyHOEVWECELOFKMA-WYMPLXKRSA-N
XLogP5.16
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.23
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-tert-butyl-N'-[(E)-(2-hydroxyphenyl)methylidene]-1-phenyl-1H-pyrazole-5-carbohydrazide
CID 135497985
5-tert-Butyl-2-phenyl-2H-pyrazole-3-carboxylic acid (4-hydroxy-benzylidene)-hydrazide
CID 135498037
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]pyridine-2-carbohydrazide
CID 135504387
3-tert-butyl-N'-(2,4-dihydroxybenzylidene)-1-phenyl-1H-pyrazole-5-carbohydrazide
CID 135515715
5-tert-butyl-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1097144
5-tert-butyl-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135854153
3-tert-butyl-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 135993287
3-tert-butyl-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-fluorophenyl)methyl]pyrazole-5-carboxamide
CID 136636470
3-tert-butyl-N-[(2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide
CID 3989929
N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzohydrazide
CID 135404039
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 2047599
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 4042473

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide (CID 135613551) is 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)n(-c2ccccc2)n1.
What is the InChIKey of 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
The InChIKey is HOEVWECELOFKMA-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H20Br2N4O2/c1-21(2,3)18-11-17(27(26-18)15-7-5-4-6-8-15)20(29)25-24-12-13-9-14(22)10-16(23)19(13)28/h4-12,28H,1-3H3,(H,25,29)/b24-12+.
What are the key properties of 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide?
3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide has a molecular weight of 520.23 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 135613551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).