3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid

C8H12BrN3O2 — CID 84806940

IUPAC3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid
SMILESCCn1ncc(C(CN)C(=O)O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-2-12-7(9)6(4-11-12)5(3-10)8(13)14/h4-5H,2-3,10H2,1H3,(H,13,14)
InChIKeyBNLUQZJJQCAJRZ-UHFFFAOYSA-N
MW262.11 g/mol
LogP0.79
Rot. Bonds4

About 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid

3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid (PubChem CID 84806940) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid
PubChem CID84806940
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid
SMILESCCn1ncc(C(CN)C(=O)O)c1Br
InChIInChI=1S/C8H12BrN3O2/c1-2-12-7(9)6(4-11-12)5(3-10)8(13)14/h4-5H,2-3,10H2,1H3,(H,13,14)
InChIKeyBNLUQZJJQCAJRZ-UHFFFAOYSA-N
XLogP0.79
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic 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

2-(5-bromo-1-ethylpyrazol-4-yl)acetamide
CID 166560098
2-amino-1-(4-bromo-1-ethylpyrazol-5-yl)ethanol
CID 114637716
(5-bromo-1-ethylpyrazol-4-yl)-(3-bromo-2-pyridinyl)methanol
CID 166560132
2-(1-ethyl-5-propylpyrazol-4-yl)propanoic acid
CID 105464288
3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
CID 84809577
3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid
CID 114223536
3-amino-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)propanoic acid
CID 84678253
2-amino-2-(5-methyl-1-propylpyrazol-4-yl)acetic acid
CID 112713062
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813600
3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid
CID 84810210

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid (CID 84806940) is 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid is CCn1ncc(C(CN)C(=O)O)c1Br.
What is the InChIKey of 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid?
The InChIKey is BNLUQZJJQCAJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-2-12-7(9)6(4-11-12)5(3-10)8(13)14/h4-5H,2-3,10H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid?
3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid has a molecular weight of 262.11 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-bromo-1-ethylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 84806940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).