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

C13H13BrN2O2 — CID 117493941

IUPAC5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(Br)c(-c2cc(C(=O)O)nn2C)c1C
InChIInChI=1S/C13H13BrN2O2/c1-7-4-5-9(14)12(8(7)2)11-6-10(13(17)18)15-16(11)3/h4-6H,1-3H3,(H,17,18)
InChIKeyWOMBWBXLYOLAOS-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.16
Rot. Bonds2

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

5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117493941) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117493941
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(Br)c(-c2cc(C(=O)O)nn2C)c1C
InChIInChI=1S/C13H13BrN2O2/c1-7-4-5-9(14)12(8(7)2)11-6-10(13(17)18)15-16(11)3/h4-6H,1-3H3,(H,17,18)
InChIKeyWOMBWBXLYOLAOS-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995194
5-(2,3-dimethoxy-5,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469002
5-(6-fluoro-2-methoxy-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414677
5-(2-bromo-6-pyrrolidin-1-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 115111492
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 115111513
5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117419293
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047
5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998162
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
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-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117493941) is 5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is Cc1ccc(Br)c(-c2cc(C(=O)O)nn2C)c1C.
What is the InChIKey of 5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is WOMBWBXLYOLAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-7-4-5-9(14)12(8(7)2)11-6-10(13(17)18)15-16(11)3/h4-6H,1-3H3,(H,17,18).
What are the key properties of 5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117493941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).