N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide

C23H16Br2N4O2 — CID 135851245

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C23H16Br2N4O2/c24-18-10-17(22(30)19(25)11-18)13-26-29-23(31)21-12-20(27-28-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,30H,(H,27,28)(H,29,31)/b26-13+
InChIKeyHKZMVZOUZYGXMA-LGJNPRDNSA-N
MW540.22 g/mol
LogP5.74
Rot. Bonds5

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135851245) has the molecular formula C23H16Br2N4O2 and a molecular weight of 540.22 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135851245
Molecular FormulaC23H16Br2N4O2
Molecular Weight540.22 g/mol
Exact Mass537.96
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1
InChIInChI=1S/C23H16Br2N4O2/c24-18-10-17(22(30)19(25)11-18)13-26-29-23(31)21-12-20(27-28-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,30H,(H,27,28)(H,29,31)/b26-13+
InChIKeyHKZMVZOUZYGXMA-LGJNPRDNSA-N
XLogP5.74
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.22
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890832
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3832330
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135684320
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 135842092
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 1362157
2-[[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 2048561
N-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6897161
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504170
N-[(4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 760671
N-[(2-hydroxy-4-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869653
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869873
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135629473

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide (CID 135851245) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(-c2ccc(-c3ccccc3)cc2)n[nH]1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is HKZMVZOUZYGXMA-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H16Br2N4O2/c24-18-10-17(22(30)19(25)11-18)13-26-29-23(31)21-12-20(27-28-21)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,30H,(H,27,28)(H,29,31)/b26-13+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 540.22 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135851245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).