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

C11H8BrFN2O3 — CID 136995031

IUPAC5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(Br)cc(F)c1O
InChIInChI=1S/C11H8BrFN2O3/c1-15-9(4-8(14-15)11(17)18)6-2-5(12)3-7(13)10(6)16/h2-4,16H,1H3,(H,17,18)
InChIKeyIBBQHZTXYGGEER-UHFFFAOYSA-N
MW315.10 g/mol
LogP2.39
Rot. Bonds2

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

5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136995031) has the molecular formula C11H8BrFN2O3 and a molecular weight of 315.10 g/mol. Its IUPAC name is 5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136995031
Molecular FormulaC11H8BrFN2O3
Molecular Weight315.10 g/mol
Exact Mass313.97
IUPAC Name5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc(Br)cc(F)c1O
InChIInChI=1S/C11H8BrFN2O3/c1-15-9(4-8(14-15)11(17)18)6-2-5(12)3-7(13)10(6)16/h2-4,16H,1H3,(H,17,18)
InChIKeyIBBQHZTXYGGEER-UHFFFAOYSA-N
XLogP2.39
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136995031) is 5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc(Br)cc(F)c1O.
What is the InChIKey of 5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IBBQHZTXYGGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O3/c1-15-9(4-8(14-15)11(17)18)6-2-5(12)3-7(13)10(6)16/h2-4,16H,1H3,(H,17,18).
What are the key properties of 5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 315.10 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136995031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).