1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid

C21H19N3O2 — CID 162658532

IUPAC1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)cc1
InChIInChI=1S/C21H19N3O2/c1-21(2,3)16-6-4-14(5-7-16)18-9-8-17(10-15(18)11-22)24-12-19(20(25)26)23-13-24/h4-10,12-13H,1-3H3,(H,25,26)
InChIKeyGHLIXDDKFKVHKK-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.41
Rot. Bonds3

About 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid

1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid (PubChem CID 162658532) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid
PubChem CID162658532
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)cc1
InChIInChI=1S/C21H19N3O2/c1-21(2,3)16-6-4-14(5-7-16)18-9-8-17(10-15(18)11-22)24-12-19(20(25)26)23-13-24/h4-10,12-13H,1-3H3,(H,25,26)
InChIKeyGHLIXDDKFKVHKK-UHFFFAOYSA-N
XLogP4.41
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-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-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid (CID 162658532) is 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid is CC(C)(C)c1ccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)cc1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid?
The InChIKey is GHLIXDDKFKVHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-21(2,3)16-6-4-14(5-7-16)18-9-8-17(10-15(18)11-22)24-12-19(20(25)26)23-13-24/h4-10,12-13H,1-3H3,(H,25,26).
What are the key properties of 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid?
1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 162658532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).