(4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride

C36H32Br2ClF2N4O6+ — CID 159078278

IUPAC(4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride
SMILESCCOC(=O)c1cc(-c2ccccc2F)n(-c2ccc(Br)cc2)n1.[CH2+]COC(=O)C(=O)CC(=O)c1ccccc1F.[Cl-].[NH3+]Nc1ccc(Br)cc1
InChIInChI=1S/C18H14BrFN2O2.C12H10FO4.C6H7BrN2.ClH/c1-2-24-18(23)16-11-17(14-5-3-4-6-15(14)20)22(21-16)13-9-7-12(19)8-10-13;1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13;7-5-1-3-6(9-8)4-2-5;/h3-11H,2H2,1H3;3-6H,1-2,7H2;1-4,9H,8H2;1H/q;+1;;
InChIKeyUUQXLMNZZLTQBS-UHFFFAOYSA-N
MW849.93 g/mol
LogP3.98
Rot. Bonds10

About (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride

(4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride (PubChem CID 159078278) has the molecular formula C36H32Br2ClF2N4O6+ and a molecular weight of 849.93 g/mol. Its IUPAC name is (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride.

Molecular Properties

Compound Name(4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride
PubChem CID159078278
Molecular FormulaC36H32Br2ClF2N4O6+
Molecular Weight849.93 g/mol
Exact Mass847.03
IUPAC Name(4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride
SMILESCCOC(=O)c1cc(-c2ccccc2F)n(-c2ccc(Br)cc2)n1.[CH2+]COC(=O)C(=O)CC(=O)c1ccccc1F.[Cl-].[NH3+]Nc1ccc(Br)cc1
InChIInChI=1S/C18H14BrFN2O2.C12H10FO4.C6H7BrN2.ClH/c1-2-24-18(23)16-11-17(14-5-3-4-6-15(14)20)22(21-16)13-9-7-12(19)8-10-13;1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13;7-5-1-3-6(9-8)4-2-5;/h3-11H,2H2,1H3;3-6H,1-2,7H2;1-4,9H,8H2;1H/q;+1;;
InChIKeyUUQXLMNZZLTQBS-UHFFFAOYSA-N
XLogP3.98
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.93
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride?
The IUPAC name of (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride (CID 159078278) is (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride.
What is the SMILES notation for (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride?
The canonical SMILES for (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride is CCOC(=O)c1cc(-c2ccccc2F)n(-c2ccc(Br)cc2)n1.[CH2+]COC(=O)C(=O)CC(=O)c1ccccc1F.[Cl-].[NH3+]Nc1ccc(Br)cc1.
What is the InChIKey of (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride?
The InChIKey is UUQXLMNZZLTQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2.C12H10FO4.C6H7BrN2.ClH/c1-2-24-18(23)16-11-17(14-5-3-4-6-15(14)20)22(21-16)13-9-7-12(19)8-10-13;1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13;7-5-1-3-6(9-8)4-2-5;/h3-11H,2H2,1H3;3-6H,1-2,7H2;1-4,9H,8H2;1H/q;+1;;.
What are the key properties of (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride?
(4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride has a molecular weight of 849.93 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromoanilino)azanium;ethyl 1-(4-bromophenyl)-5-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 4-(2-fluorophenyl)-2,4-dioxobutanoate;chloride is sourced from PubChem (CID 159078278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).