3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid

C12H11BrN2O3 — CID 117495839

IUPAC3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(Br)c(C)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H11BrN2O3/c1-6-7(13)3-4-10(18-2)11(6)8-5-9(12(16)17)15-14-8/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyOMUPULQPJGXFNX-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.85
Rot. Bonds3

About 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117495839) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117495839
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(Br)c(C)c1-c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C12H11BrN2O3/c1-6-7(13)3-4-10(18-2)11(6)8-5-9(12(16)17)15-14-8/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyOMUPULQPJGXFNX-UHFFFAOYSA-N
XLogP2.85
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378395
3-(2-fluoro-3,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419215
3-(2,3-dimethoxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442260
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
3-(4-bromo-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117478380
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469
3-(3-bromo-2-hydroxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136928659
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136942196
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3521834
3-(6-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117420526

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117495839) is 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid is COc1ccc(Br)c(C)c1-c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is OMUPULQPJGXFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-6-7(13)3-4-10(18-2)11(6)8-5-9(12(16)17)15-14-8/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 311.14 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-6-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117495839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).