N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H11Br2F3N4O2 — CID 4042473

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H11Br2F3N4O2/c19-11-6-10(15(28)14(20)7-11)8-24-26-17(29)13-9-25-27(16(13)18(21,22)23)12-4-2-1-3-5-12/h1-9,28H,(H,26,29)
InChIKeySWLVLSTUOICZFA-UHFFFAOYSA-N
MW532.11 g/mol
LogP4.89
Rot. Bonds4

About N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 4042473) has the molecular formula C18H11Br2F3N4O2 and a molecular weight of 532.11 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID4042473
Molecular FormulaC18H11Br2F3N4O2
Molecular Weight532.11 g/mol
Exact Mass529.92
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NN=Cc1cc(Br)cc(Br)c1O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H11Br2F3N4O2/c19-11-6-10(15(28)14(20)7-11)8-24-26-17(29)13-9-25-27(16(13)18(21,22)23)12-4-2-1-3-5-12/h1-9,28H,(H,26,29)
InChIKeySWLVLSTUOICZFA-UHFFFAOYSA-N
XLogP4.89
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.11
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 4042473) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NN=Cc1cc(Br)cc(Br)c1O)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SWLVLSTUOICZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br2F3N4O2/c19-11-6-10(15(28)14(20)7-11)8-24-26-17(29)13-9-25-27(16(13)18(21,22)23)12-4-2-1-3-5-12/h1-9,28H,(H,26,29).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 532.11 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 4042473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).