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

C11H5BrF4N2O2 — CID 115111513

IUPAC5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C11H5BrF4N2O2/c1-18-4(2-3(17-18)11(19)20)5-7(13)9(15)6(12)10(16)8(5)14/h2H,1H3,(H,19,20)
InChIKeyUMEHMJOCLBOPQD-UHFFFAOYSA-N
MW353.07 g/mol
LogP3.10
Rot. Bonds2

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

5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 115111513) has the molecular formula C11H5BrF4N2O2 and a molecular weight of 353.07 g/mol. Its IUPAC name is 5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID115111513
Molecular FormulaC11H5BrF4N2O2
Molecular Weight353.07 g/mol
Exact Mass351.95
IUPAC Name5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C11H5BrF4N2O2/c1-18-4(2-3(17-18)11(19)20)5-7(13)9(15)6(12)10(16)8(5)14/h2H,1H3,(H,19,20)
InChIKeyUMEHMJOCLBOPQD-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998162
5-(4-carboxy-2,6-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453275
5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419293
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047
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-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998268
5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453280
5-(6-fluoro-2-methoxy-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414677
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 115111261

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid (CID 115111513) is 5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is UMEHMJOCLBOPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF4N2O2/c1-18-4(2-3(17-18)11(19)20)5-7(13)9(15)6(12)10(16)8(5)14/h2H,1H3,(H,19,20).
What are the key properties of 5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid?
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 353.07 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 115111513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).