2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid

C13H13BrN2O2 — CID 55107471

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-n2nc(C)c(Br)c2C)c1
InChIInChI=1S/C13H13BrN2O2/c1-7-4-5-10(13(17)18)11(6-7)16-9(3)12(14)8(2)15-16/h4-6H,1-3H3,(H,17,18)
InChIKeyYELLRJKGKOGETK-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.26
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid (PubChem CID 55107471) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid
PubChem CID55107471
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-n2nc(C)c(Br)c2C)c1
InChIInChI=1S/C13H13BrN2O2/c1-7-4-5-10(13(17)18)11(6-7)16-9(3)12(14)8(2)15-16/h4-6H,1-3H3,(H,17,18)
InChIKeyYELLRJKGKOGETK-UHFFFAOYSA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzenecarboximidamide
CID 62309017
4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 55038033
1-(2,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39348257
5-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzamide
CID 114895144
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
4-methyl-2-(3-methylpyrazol-1-yl)benzoic acid
CID 62702386
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid
CID 81302139
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107186596
2-carboxy-5-methylphenolate
CID 54675829
5-bromo-2-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 114896055
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylic acid
CID 115491057
2-bromo-5-methylbenzoic acid;ethane
CID 142935649

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid (CID 55107471) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(-n2nc(C)c(Br)c2C)c1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid?
The InChIKey is YELLRJKGKOGETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-7-4-5-10(13(17)18)11(6-7)16-9(3)12(14)8(2)15-16/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid has a molecular weight of 309.16 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 55107471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).