5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

C12H11BrN2O4 — CID 136995194

IUPAC5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(Br)c(-c2cc(C(=O)O)nn2C)c1O
InChIInChI=1S/C12H11BrN2O4/c1-15-8(5-7(14-15)12(17)18)10-6(13)3-4-9(19-2)11(10)16/h3-5,16H,1-2H3,(H,17,18)
InChIKeyQLALXUTUZKGUBI-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.26
Rot. Bonds3

About 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136995194) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136995194
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1ccc(Br)c(-c2cc(C(=O)O)nn2C)c1O
InChIInChI=1S/C12H11BrN2O4/c1-15-8(5-7(14-15)12(17)18)10-6(13)3-4-9(19-2)11(10)16/h3-5,16H,1-2H3,(H,17,18)
InChIKeyQLALXUTUZKGUBI-UHFFFAOYSA-N
XLogP2.26
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493941
5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998162
5-(2,3-dimethoxy-5,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469002
5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998268
5-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136928657
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
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-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117487199
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 115111513

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136995194) is 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is COc1ccc(Br)c(-c2cc(C(=O)O)nn2C)c1O.
What is the InChIKey of 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is QLALXUTUZKGUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-15-8(5-7(14-15)12(17)18)10-6(13)3-4-9(19-2)11(10)16/h3-5,16H,1-2H3,(H,17,18).
What are the key properties of 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 327.13 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136995194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).