1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid

C16H17BrN2O4 — CID 54231623

IUPAC1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cc(CCBr)cc(Cn2cc(C(=O)O)cn2)c1
InChIInChI=1S/C16H17BrN2O4/c1-2-23-16(22)13-6-11(3-4-17)5-12(7-13)9-19-10-14(8-18-19)15(20)21/h5-8,10H,2-4,9H2,1H3,(H,20,21)
InChIKeyQJRIBQJKQGCLIK-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.74
Rot. Bonds7

About 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid

1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 54231623) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID54231623
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cc(CCBr)cc(Cn2cc(C(=O)O)cn2)c1
InChIInChI=1S/C16H17BrN2O4/c1-2-23-16(22)13-6-11(3-4-17)5-12(7-13)9-19-10-14(8-18-19)15(20)21/h5-8,10H,2-4,9H2,1H3,(H,20,21)
InChIKeyQJRIBQJKQGCLIK-UHFFFAOYSA-N
XLogP2.74
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid (CID 54231623) is 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid is CCOC(=O)c1cc(CCBr)cc(Cn2cc(C(=O)O)cn2)c1.
What is the InChIKey of 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is QJRIBQJKQGCLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c1-2-23-16(22)13-6-11(3-4-17)5-12(7-13)9-19-10-14(8-18-19)15(20)21/h5-8,10H,2-4,9H2,1H3,(H,20,21).
What are the key properties of 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid?
1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 381.23 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 54231623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).