5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid

C11H10BrN3O2 — CID 82124593

IUPAC5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)cc2N)ccc1Br
InChIInChI=1S/C11H10BrN3O2/c1-6-4-7(2-3-8(6)12)15-10(13)5-9(14-15)11(16)17/h2-5H,13H2,1H3,(H,16,17)
InChIKeyGQLPWRBFYPYYDY-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.22
Rot. Bonds2

About 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid

5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 82124593) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID82124593
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)cc2N)ccc1Br
InChIInChI=1S/C11H10BrN3O2/c1-6-4-7(2-3-8(6)12)15-10(13)5-9(14-15)11(16)17/h2-5H,13H2,1H3,(H,16,17)
InChIKeyGQLPWRBFYPYYDY-UHFFFAOYSA-N
XLogP2.22
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-(4-carboxyphenyl)pyrazole-3-carboxylic acid
CID 82589309
5-amino-1-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 82115800
5-amino-1-(3-chlorophenyl)pyrazole-3-carboxylic acid
CID 82116964
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689
5-amino-1-[4-(carboxymethyl)phenyl]pyrazole-3-carboxylic acid
CID 82589311
5-amino-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 82119560
1-(4-bromo-3-methylphenyl)-5-tert-butyl-1,2,4-triazole-3-carboxylic acid
CID 43652676
1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 107575693
1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
CID 115541690
2-[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]-2-methylpropanoic acid
CID 116818391
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
1-(3,4-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093379

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid (CID 82124593) is 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid is Cc1cc(-n2nc(C(=O)O)cc2N)ccc1Br.
What is the InChIKey of 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is GQLPWRBFYPYYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-6-4-7(2-3-8(6)12)15-10(13)5-9(14-15)11(16)17/h2-5H,13H2,1H3,(H,16,17).
What are the key properties of 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid?
5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82124593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).