2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

C20H21N3O2 — CID 90407060

IUPAC2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)15-7-5-13(6-8-15)18-17(22-12-23(18)4)16-11-14(19(24)25)9-10-21-16/h5-12H,1-4H3,(H,24,25)
InChIKeyMDRIPRQWTFFXTF-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.14
Rot. Bonds3

About 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407060) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407060
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21N3O2/c1-20(2,3)15-7-5-13(6-8-15)18-17(22-12-23(18)4)16-11-14(19(24)25)9-10-21-16/h5-12H,1-4H3,(H,24,25)
InChIKeyMDRIPRQWTFFXTF-UHFFFAOYSA-N
XLogP4.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90407060) is 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is MDRIPRQWTFFXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-20(2,3)15-7-5-13(6-8-15)18-17(22-12-23(18)4)16-11-14(19(24)25)9-10-21-16/h5-12H,1-4H3,(H,24,25).
What are the key properties of 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-tert-butylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).