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

C12H10BrFN2O2 — CID 107592971

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(Br)cc1-n1cc(C)c(C(=O)O)n1
InChIInChI=1S/C12H10BrFN2O2/c1-6-3-9(14)8(13)4-10(6)16-5-7(2)11(15-16)12(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyOFNUIBQDZLBNET-UHFFFAOYSA-N
MW313.13 g/mol
LogP3.09
Rot. Bonds2

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

1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 107592971) has the molecular formula C12H10BrFN2O2 and a molecular weight of 313.13 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID107592971
Molecular FormulaC12H10BrFN2O2
Molecular Weight313.13 g/mol
Exact Mass311.99
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(Br)cc1-n1cc(C)c(C(=O)O)n1
InChIInChI=1S/C12H10BrFN2O2/c1-6-3-9(14)8(13)4-10(6)16-5-7(2)11(15-16)12(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyOFNUIBQDZLBNET-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid (CID 107592971) is 1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid is Cc1cc(F)c(Br)cc1-n1cc(C)c(C(=O)O)n1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is OFNUIBQDZLBNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2/c1-6-3-9(14)8(13)4-10(6)16-5-7(2)11(15-16)12(17)18/h3-5H,1-2H3,(H,17,18).
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 313.13 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 107592971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).