5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid

C12H10BrFN2O2 — CID 117498047

IUPAC5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(Br)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C12H10BrFN2O2/c1-6-3-9(14)8(13)4-7(6)11-5-10(12(17)18)15-16(11)2/h3-5H,1-2H3,(H,17,18)
InChIKeyRUOOVXXOVUFYES-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.00
Rot. Bonds2

About 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117498047) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117498047
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(Br)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C12H10BrFN2O2/c1-6-3-9(14)8(13)4-7(6)11-5-10(12(17)18)15-16(11)2/h3-5H,1-2H3,(H,17,18)
InChIKeyRUOOVXXOVUFYES-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(3,5-difluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383221
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998268
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 115111513
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419293
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117373140
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117498047) is 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid is Cc1cc(F)c(Br)cc1-c1cc(C(=O)O)nn1C.
What is the InChIKey of 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is RUOOVXXOVUFYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-6-3-9(14)8(13)4-7(6)11-5-10(12(17)18)15-16(11)2/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 313.13 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117498047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).