3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

C32H35Br2F3N6O2 — CID 172933040

IUPAC3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cn(C)nc1C)C(F)(F)F.Cc1cc(/C=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cn(C)nc3C)C2)ccc1Br
InChIInChI=1S/C16H18BrN3O.C8H8BrNO.C8H9F3N2/c1-10-7-12(5-6-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2;1-6-4-7(5-10-11)2-3-8(6)9;1-5(8(9,10)11)7-4-13(3)12-6(7)2/h5-7,9H,8H2,1-4H3;2-5,11H,1H3;4H,1H2,2-3H3/b;10-5+;
InChIKeyCYKVADSDSZBEPQ-ATWZUJJXSA-N
MW752.47 g/mol
LogP8.71
Rot. Bonds4

About 3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole

3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (PubChem CID 172933040) has the molecular formula C32H35Br2F3N6O2 and a molecular weight of 752.47 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
PubChem CID172933040
Molecular FormulaC32H35Br2F3N6O2
Molecular Weight752.47 g/mol
Exact Mass750.11
IUPAC Name3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
SMILESC=C(c1cn(C)nc1C)C(F)(F)F.Cc1cc(/C=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cn(C)nc3C)C2)ccc1Br
InChIInChI=1S/C16H18BrN3O.C8H8BrNO.C8H9F3N2/c1-10-7-12(5-6-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2;1-6-4-7(5-10-11)2-3-8(6)9;1-5(8(9,10)11)7-4-13(3)12-6(7)2/h5-7,9H,8H2,1-4H3;2-5,11H,1H3;4H,1H2,2-3H3/b;10-5+;
InChIKeyCYKVADSDSZBEPQ-ATWZUJJXSA-N
XLogP8.71
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.47
LogP ≤ 58.71
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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Related Compounds

3-(3-bromo-4-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 137501334
3-(4-bromo-3-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 137501421
1-Bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161118702
(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
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
(1Z)-4-bromo-N-hydroxy-3-methylbenzenecarboximidoyl chloride;3-(4-bromo-3-methylphenyl)-5-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-1,2-oxazole;1,3-dimethyl-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole
CID 172988330
2-bromo-5-[5-(2,5-dimethylpyrazol-3-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzonitrile;2-bromo-5-[(E)-hydroxyiminomethyl]benzonitrile;1,3-dimethyl-5-prop-1-en-2-ylpyrazole
CID 172952812
3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole
CID 157264983
3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole
CID 157299827

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole (CID 172933040) is 3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is C=C(c1cn(C)nc1C)C(F)(F)F.Cc1cc(/C=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cn(C)nc3C)C2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
The InChIKey is CYKVADSDSZBEPQ-ATWZUJJXSA-N. The full InChI is InChI=1S/C16H18BrN3O.C8H8BrNO.C8H9F3N2/c1-10-7-12(5-6-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2;1-6-4-7(5-10-11)2-3-8(6)9;1-5(8(9,10)11)7-4-13(3)12-6(7)2/h5-7,9H,8H2,1-4H3;2-5,11H,1H3;4H,1H2,2-3H3/b;10-5+;.
What are the key properties of 3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole?
3-(4-bromo-3-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole has a molecular weight of 752.47 g/mol, XLogP of 8.71, 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-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole;(NE)-N-[(4-bromo-3-methylphenyl)methylidene]hydroxylamine;1,3-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)pyrazole is sourced from PubChem (CID 172933040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).