(1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

C30H28Br2Cl3F3N6O2 — CID 172956466

IUPAC(1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cn(C)nc1C)C(F)(F)F.Cc1nn(C)cc1C1(C)CC(c2ccc(Cl)c(Br)c2)=NO1.O/N=C(\Cl)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H15BrClN3O.C8H9F3N2.C7H4BrCl2NO/c1-9-11(8-20(3)18-9)15(2)7-14(19-21-15)10-4-5-13(17)12(16)6-10;1-5(8(9,10)11)7-4-13(3)12-6(7)2;8-5-3-4(7(10)11-12)1-2-6(5)9/h4-6,8H,7H2,1-3H3;4H,1H2,2-3H3;1-3,12H/b;;11-7-
InChIKeyAFKYIHOHNCJWAX-PSFSLNIYSA-N
MW827.75 g/mol
LogP9.97
Rot. Bonds4

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

(1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (PubChem CID 172956466) has the molecular formula C30H28Br2Cl3F3N6O2 and a molecular weight of 827.75 g/mol. Its IUPAC name is (1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.

Molecular Properties

Compound Name(1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
PubChem CID172956466
Molecular FormulaC30H28Br2Cl3F3N6O2
Molecular Weight827.75 g/mol
Exact Mass823.97
IUPAC Name(1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cn(C)nc1C)C(F)(F)F.Cc1nn(C)cc1C1(C)CC(c2ccc(Cl)c(Br)c2)=NO1.O/N=C(\Cl)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H15BrClN3O.C8H9F3N2.C7H4BrCl2NO/c1-9-11(8-20(3)18-9)15(2)7-14(19-21-15)10-4-5-13(17)12(16)6-10;1-5(8(9,10)11)7-4-13(3)12-6(7)2;8-5-3-4(7(10)11-12)1-2-6(5)9/h4-6,8H,7H2,1-3H3;4H,1H2,2-3H3;1-3,12H/b;;11-7-
InChIKeyAFKYIHOHNCJWAX-PSFSLNIYSA-N
XLogP9.97
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.75
LogP ≤ 59.97
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 (1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The IUPAC name of (1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (CID 172956466) is (1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.
What is the SMILES notation for (1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The canonical SMILES for (1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is C=C(c1cn(C)nc1C)C(F)(F)F.Cc1nn(C)cc1C1(C)CC(c2ccc(Cl)c(Br)c2)=NO1.O/N=C(\Cl)c1ccc(Cl)c(Br)c1.
What is the InChIKey of (1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The InChIKey is AFKYIHOHNCJWAX-PSFSLNIYSA-N. The full InChI is InChI=1S/C15H15BrClN3O.C8H9F3N2.C7H4BrCl2NO/c1-9-11(8-20(3)18-9)15(2)7-14(19-21-15)10-4-5-13(17)12(16)6-10;1-5(8(9,10)11)7-4-13(3)12-6(7)2;8-5-3-4(7(10)11-12)1-2-6(5)9/h4-6,8H,7H2,1-3H3;4H,1H2,2-3H3;1-3,12H/b;;11-7-.
What are the key properties of (1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
(1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole has a molecular weight of 827.75 g/mol, XLogP of 9.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-bromo-4-chloro-N-hydroxybenzenecarboximidoyl chloride;3-(3-bromo-4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is sourced from PubChem (CID 172956466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).