2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

C15H15N3O4 — CID 71539042

IUPAC2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2ccc(OC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIInChI=1S/C15H15N3O4/c1-8(2)22-12-5-4-10(6-11(12)7-16)14-17-9(3)13(15(19)20)18(14)21/h4-6,8,21H,1-3H3,(H,19,20)
InChIKeyOXAZMMVWHANONV-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.45
Rot. Bonds4

About 2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid

2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (PubChem CID 71539042) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
PubChem CID71539042
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2ccc(OC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIInChI=1S/C15H15N3O4/c1-8(2)22-12-5-4-10(6-11(12)7-16)14-17-9(3)13(15(19)20)18(14)21/h4-6,8,21H,1-3H3,(H,19,20)
InChIKeyOXAZMMVWHANONV-UHFFFAOYSA-N
XLogP2.45
TPSA108.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.45
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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid (CID 71539042) is 2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is Cc1nc(-c2ccc(OC(C)C)c(C#N)c2)n(O)c1C(=O)O.
What is the InChIKey of 2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
The InChIKey is OXAZMMVWHANONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-8(2)22-12-5-4-10(6-11(12)7-16)14-17-9(3)13(15(19)20)18(14)21/h4-6,8,21H,1-3H3,(H,19,20).
What are the key properties of 2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid?
2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-propan-2-yloxyphenyl)-3-hydroxy-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 71539042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).