3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid

C15H11BrN2O3 — CID 104653663

IUPAC3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2cc(C(=O)O)c(-c3ccc(Br)o3)n2)cc1
InChIInChI=1S/C15H11BrN2O3/c1-9-2-4-10(5-3-9)18-8-11(15(19)20)14(17-18)12-6-7-13(16)21-12/h2-8H,1H3,(H,19,20)
InChIKeyXKZVJLAUTQNQEP-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.90
Rot. Bonds3

About 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid

3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 104653663) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID104653663
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-n2cc(C(=O)O)c(-c3ccc(Br)o3)n2)cc1
InChIInChI=1S/C15H11BrN2O3/c1-9-2-4-10(5-3-9)18-8-11(15(19)20)14(17-18)12-6-7-13(16)21-12/h2-8H,1H3,(H,19,20)
InChIKeyXKZVJLAUTQNQEP-UHFFFAOYSA-N
XLogP3.90
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid
CID 43439149
1-methyl-3-(5-methylfuran-2-yl)pyrazole-4-carboxylic acid
CID 43141385
azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
CID 35810069
3-(5-methylfuran-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 43324311
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 155816499
(2-hydroxyphenyl)-[4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55849955
[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-morpholin-4-ylmethanone
CID 29202076
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid (CID 104653663) is 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid is Cc1ccc(-n2cc(C(=O)O)c(-c3ccc(Br)o3)n2)cc1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is XKZVJLAUTQNQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c1-9-2-4-10(5-3-9)18-8-11(15(19)20)14(17-18)12-6-7-13(16)21-12/h2-8H,1H3,(H,19,20).
What are the key properties of 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid?
3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 347.17 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-1-(4-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 104653663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).