1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole

C13H15BrN2 — CID 976873

IUPAC1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2cc(C)c(C)cc2Br)n1
InChIInChI=1S/C13H15BrN2/c1-8-5-12(14)13(6-9(8)2)16-11(4)7-10(3)15-16/h5-7H,1-4H3
InChIKeyWRKBRXXNKGQSEQ-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.87
Rot. Bonds1

About 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole

1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole (PubChem CID 976873) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole
PubChem CID976873
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2cc(C)c(C)cc2Br)n1
InChIInChI=1S/C13H15BrN2/c1-8-5-12(14)13(6-9(8)2)16-11(4)7-10(3)15-16/h5-7H,1-4H3
InChIKeyWRKBRXXNKGQSEQ-UHFFFAOYSA-N
XLogP3.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole (CID 976873) is 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole is Cc1cc(C)n(-c2cc(C)c(C)cc2Br)n1.
What is the InChIKey of 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole?
The InChIKey is WRKBRXXNKGQSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-8-5-12(14)13(6-9(8)2)16-11(4)7-10(3)15-16/h5-7H,1-4H3.
What are the key properties of 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole?
1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole has a molecular weight of 279.18 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethylphenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 976873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).