4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid

C12H19N3O4 — CID 67685994

IUPAC4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCc1cc(C)n(C(CNCCC(=O)O)CC(=O)O)n1
InChIInChI=1S/C12H19N3O4/c1-8-5-9(2)15(14-8)10(6-12(18)19)7-13-4-3-11(16)17/h5,10,13H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZPZUFJLLVAWQFN-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.58
Rot. Bonds8

About 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid

4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid (PubChem CID 67685994) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid
PubChem CID67685994
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCc1cc(C)n(C(CNCCC(=O)O)CC(=O)O)n1
InChIInChI=1S/C12H19N3O4/c1-8-5-9(2)15(14-8)10(6-12(18)19)7-13-4-3-11(16)17/h5,10,13H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZPZUFJLLVAWQFN-UHFFFAOYSA-N
XLogP0.58
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic 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 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid?
The IUPAC name of 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid (CID 67685994) is 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid is Cc1cc(C)n(C(CNCCC(=O)O)CC(=O)O)n1.
What is the InChIKey of 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid?
The InChIKey is ZPZUFJLLVAWQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-8-5-9(2)15(14-8)10(6-12(18)19)7-13-4-3-11(16)17/h5,10,13H,3-4,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid?
4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethylamino)-3-(3,5-dimethylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 67685994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).