2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid

C17H19N3O4 — CID 71539046

IUPAC2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIInChI=1S/C17H19N3O4/c1-10(2)6-7-24-14-5-4-12(8-13(14)9-18)16-19-11(3)15(17(21)22)20(16)23/h4-5,8,10,23H,6-7H2,1-3H3,(H,21,22)
InChIKeyYSJSAAFPCKSQPI-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.09
Rot. Bonds6

About 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid

2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 71539046) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID71539046
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIInChI=1S/C17H19N3O4/c1-10(2)6-7-24-14-5-4-12(8-13(14)9-18)16-19-11(3)15(17(21)22)20(16)23/h4-5,8,10,23H,6-7H2,1-3H3,(H,21,22)
InChIKeyYSJSAAFPCKSQPI-UHFFFAOYSA-N
XLogP3.09
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-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 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 71539046) is 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid is Cc1nc(-c2ccc(OCCC(C)C)c(C#N)c2)n(O)c1C(=O)O.
What is the InChIKey of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is YSJSAAFPCKSQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-10(2)6-7-24-14-5-4-12(8-13(14)9-18)16-19-11(3)15(17(21)22)20(16)23/h4-5,8,10,23H,6-7H2,1-3H3,(H,21,22).
What are the key properties of 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(3-methylbutoxy)phenyl]-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 71539046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).