3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

C34H38Br2ClF3N6O2 — CID 172985486

IUPAC3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)cc(C)c1Br.Cc1cc(C2(C)CC(c3cc(C)c(Br)c(C)c3)=NO2)n(C)n1
InChIInChI=1S/C17H20BrN3O.C9H9BrClNO.C8H9F3N2/c1-10-6-13(7-11(2)16(10)18)14-9-17(4,22-20-14)15-8-12(3)19-21(15)5;1-5-3-7(9(11)12-13)4-6(2)8(5)10;1-5-4-7(13(3)12-5)6(2)8(9,10)11/h6-8H,9H2,1-5H3;3-4,13H,1-2H3;4H,2H2,1,3H3/b;12-9-;
InChIKeyLITZWQLRYBKDDM-DZTQYQPZSA-N
MW814.97 g/mol
LogP9.89
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (PubChem CID 172985486) has the molecular formula C34H38Br2ClF3N6O2 and a molecular weight of 814.97 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
PubChem CID172985486
Molecular FormulaC34H38Br2ClF3N6O2
Molecular Weight814.97 g/mol
Exact Mass812.11
IUPAC Name3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)cc(C)c1Br.Cc1cc(C2(C)CC(c3cc(C)c(Br)c(C)c3)=NO2)n(C)n1
InChIInChI=1S/C17H20BrN3O.C9H9BrClNO.C8H9F3N2/c1-10-6-13(7-11(2)16(10)18)14-9-17(4,22-20-14)15-8-12(3)19-21(15)5;1-5-3-7(9(11)12-13)4-6(2)8(5)10;1-5-4-7(13(3)12-5)6(2)8(9,10)11/h6-8H,9H2,1-5H3;3-4,13H,1-2H3;4H,2H2,1,3H3/b;12-9-;
InChIKeyLITZWQLRYBKDDM-DZTQYQPZSA-N
XLogP9.89
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.97
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (CID 172985486) is 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is C=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)cc(C)c1Br.Cc1cc(C2(C)CC(c3cc(C)c(Br)c(C)c3)=NO2)n(C)n1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The InChIKey is LITZWQLRYBKDDM-DZTQYQPZSA-N. The full InChI is InChI=1S/C17H20BrN3O.C9H9BrClNO.C8H9F3N2/c1-10-6-13(7-11(2)16(10)18)14-9-17(4,22-20-14)15-8-12(3)19-21(15)5;1-5-3-7(9(11)12-13)4-6(2)8(5)10;1-5-4-7(13(3)12-5)6(2)8(9,10)11/h6-8H,9H2,1-5H3;3-4,13H,1-2H3;4H,2H2,1,3H3/b;12-9-;.
What are the key properties of 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole has a molecular weight of 814.97 g/mol, XLogP of 9.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenyl)-5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazole;(1Z)-4-bromo-N-hydroxy-3,5-dimethylbenzenecarboximidoyl chloride;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is sourced from PubChem (CID 172985486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).