2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid

C16H19BrN2O2 — CID 104508500

IUPAC2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(-c2ccc(Br)cc2C)c(CC)c1CC(=O)O
InChIInChI=1S/C16H19BrN2O2/c1-4-13-12(9-16(20)21)14(5-2)19(18-13)15-7-6-11(17)8-10(15)3/h6-8H,4-5,9H2,1-3H3,(H,20,21)
InChIKeyOTNKSAQVIILKGO-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.70
Rot. Bonds5

About 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 104508500) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID104508500
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(-c2ccc(Br)cc2C)c(CC)c1CC(=O)O
InChIInChI=1S/C16H19BrN2O2/c1-4-13-12(9-16(20)21)14(5-2)19(18-13)15-7-6-11(17)8-10(15)3/h6-8H,4-5,9H2,1-3H3,(H,20,21)
InChIKeyOTNKSAQVIILKGO-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic 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

N-[[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]methyl]ethanamine
CID 107431168
2-[1-(2,4-difluorophenyl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 79220410
2-[1-(2-chlorophenyl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 79220424
2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671469
2-(3,5-diethyl-1-pyridin-4-ylpyrazol-4-yl)acetic acid
CID 79218684
2-[1-[(4-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 79219433
2-[1-(2,6-dimethylpyrimidin-4-yl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 79826609
2-[5-bromo-1-(2,4-dimethylphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 116817945
1-(4-bromo-2-methylphenyl)-5-chloro-4-ethyl-3-methylpyrazole
CID 104509030
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
1-(4-bromo-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 81287980
[1-(4-bromo-3,5-dimethylphenyl)-3,5-diethylpyrazol-4-yl]methanol
CID 174366618

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid (CID 104508500) is 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(-c2ccc(Br)cc2C)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is OTNKSAQVIILKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-4-13-12(9-16(20)21)14(5-2)19(18-13)15-7-6-11(17)8-10(15)3/h6-8H,4-5,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 351.24 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 104508500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).