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

C13H13BrN2O2 — CID 116858302

IUPAC4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Br)c1-c1ccc(C)cc1
InChIInChI=1S/C13H13BrN2O2/c1-3-16-12(9-6-4-8(2)5-7-9)10(14)11(15-16)13(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyKOMKQXKJLZXUEU-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.34
Rot. Bonds3

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

4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 116858302) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID116858302
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Br)c1-c1ccc(C)cc1
InChIInChI=1S/C13H13BrN2O2/c1-3-16-12(9-6-4-8(2)5-7-9)10(14)11(15-16)13(17)18/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyKOMKQXKJLZXUEU-UHFFFAOYSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid
CID 116858315
4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid
CID 116858299
4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid
CID 116858341
4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid
CID 116858349
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
4-chloro-1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 83727512
1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid
CID 89432142
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 55038033
2-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]acetic acid
CID 68662783
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid
CID 117246763

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 116858302) is 4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(Br)c1-c1ccc(C)cc1.
What is the InChIKey of 4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is KOMKQXKJLZXUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-16-12(9-6-4-8(2)5-7-9)10(14)11(15-16)13(17)18/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 116858302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).