3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole

C16H18BrN3O — CID 157299827

IUPAC3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole
SMILESCc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1Br
InChIInChI=1S/C16H18BrN3O/c1-10-5-6-12(7-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2/h5-7,9H,8H2,1-4H3
InChIKeyWFGAZEHEEXDTSS-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.84
Rot. Bonds2

About 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole

3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole (PubChem CID 157299827) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole
PubChem CID157299827
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole
SMILESCc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1Br
InChIInChI=1S/C16H18BrN3O/c1-10-5-6-12(7-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2/h5-7,9H,8H2,1-4H3
InChIKeyWFGAZEHEEXDTSS-UHFFFAOYSA-N
XLogP3.84
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole (CID 157299827) is 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole is Cc1ccc(C2=NOC(C)(c3cn(C)nc3C)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole?
The InChIKey is WFGAZEHEEXDTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10-5-6-12(7-14(10)17)15-8-16(3,21-19-15)13-9-20(4)18-11(13)2/h5-7,9H,8H2,1-4H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole?
3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole has a molecular weight of 348.24 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 157299827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).