1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid

C12H11BrN2O2 — CID 82094448

IUPAC1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)cc2C)c(Br)c1
InChIInChI=1S/C12H11BrN2O2/c1-7-3-4-11(9(13)5-7)15-8(2)6-10(14-15)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyWKPJAMJIMVVMHM-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.95
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid

1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 82094448) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID82094448
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)cc2C)c(Br)c1
InChIInChI=1S/C12H11BrN2O2/c1-7-3-4-11(9(13)5-7)15-8(2)6-10(14-15)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyWKPJAMJIMVVMHM-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dibromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421500
1-(2-bromo-4-methylphenyl)-3,5-dimethylpyrazole
CID 82091650
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 107575693
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
1-(2-bromo-4-iodophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 114260944
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421466
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carboxylic acid
CID 105421473
1-(2-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 43566633

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid (CID 82094448) is 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)cc2C)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is WKPJAMJIMVVMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-7-3-4-11(9(13)5-7)15-8(2)6-10(14-15)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid?
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 295.14 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82094448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).