5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

C11H8BrFN2O4 — CID 136998162

IUPAC5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(Br)cc(O)c(O)c1F
InChIInChI=1S/C11H8BrFN2O4/c1-15-6(3-5(14-15)11(18)19)8-4(12)2-7(16)10(17)9(8)13/h2-3,16-17H,1H3,(H,18,19)
InChIKeyAOMMIDJUDBVODD-UHFFFAOYSA-N
MW331.10 g/mol
LogP2.10
Rot. Bonds2

About 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136998162) has the molecular formula C11H8BrFN2O4 and a molecular weight of 331.10 g/mol. Its IUPAC name is 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136998162
Molecular FormulaC11H8BrFN2O4
Molecular Weight331.10 g/mol
Exact Mass329.97
IUPAC Name5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(Br)cc(O)c(O)c1F
InChIInChI=1S/C11H8BrFN2O4/c1-15-6(3-5(14-15)11(18)19)8-4(12)2-7(16)10(17)9(8)13/h2-3,16-17H,1H3,(H,18,19)
InChIKeyAOMMIDJUDBVODD-UHFFFAOYSA-N
XLogP2.10
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.10
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 115111513
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
5-(4-carboxy-2,6-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453275
5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998268
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419293
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047
5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995194
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493941
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136998162) is 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1c(Br)cc(O)c(O)c1F.
What is the InChIKey of 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is AOMMIDJUDBVODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O4/c1-15-6(3-5(14-15)11(18)19)8-4(12)2-7(16)10(17)9(8)13/h2-3,16-17H,1H3,(H,18,19).
What are the key properties of 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 331.10 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136998162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).