3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid

C12H11BrN2O2 — CID 20848732

IUPAC3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2ccccc2Br)n1
InChIInChI=1S/C12H11BrN2O2/c1-2-15-7-9(12(16)17)11(14-15)8-5-3-4-6-10(8)13/h3-7H,2H2,1H3,(H,16,17)
InChIKeyTXODYGCSWHHDKC-UHFFFAOYSA-N
MW295.14 g/mol
LogP3.03
Rot. Bonds3

About 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid

3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid (PubChem CID 20848732) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid
PubChem CID20848732
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2ccccc2Br)n1
InChIInChI=1S/C12H11BrN2O2/c1-2-15-7-9(12(16)17)11(14-15)8-5-3-4-6-10(8)13/h3-7H,2H2,1H3,(H,16,17)
InChIKeyTXODYGCSWHHDKC-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
CID 20848740
3-[2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
CID 61264924
3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 62913906
3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 20848730
3-(2,3-difluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 114059314
3-acetyl-1-ethylpyrazole-4-carboxylic acid
CID 82407978
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
1-(2-cyanoethyl)-3-naphthalen-1-ylpyrazole-4-carboxylic acid
CID 6488239
3-(2,5-dichlorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266688
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 63276661
3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
CID 61266470

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid (CID 20848732) is 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(-c2ccccc2Br)n1.
What is the InChIKey of 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid?
The InChIKey is TXODYGCSWHHDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-2-15-7-9(12(16)17)11(14-15)8-5-3-4-6-10(8)13/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid?
3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid has a molecular weight of 295.14 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 20848732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).