2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid

C16H13N3O2 — CID 90407085

IUPAC2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(Cc3ccccc3)cn2)c1
InChIInChI=1S/C16H13N3O2/c20-16(21)13-6-7-17-14(8-13)15-10-19(11-18-15)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,20,21)
InChIKeyYMTUVGRFKLITAS-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.69
Rot. Bonds4

About 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid

2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid (PubChem CID 90407085) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid
PubChem CID90407085
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(Cc3ccccc3)cn2)c1
InChIInChI=1S/C16H13N3O2/c20-16(21)13-6-7-17-14(8-13)15-10-19(11-18-15)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,20,21)
InChIKeyYMTUVGRFKLITAS-UHFFFAOYSA-N
XLogP2.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid (CID 90407085) is 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(Cc3ccccc3)cn2)c1.
What is the InChIKey of 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid?
The InChIKey is YMTUVGRFKLITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16(21)13-6-7-17-14(8-13)15-10-19(11-18-15)9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,20,21).
What are the key properties of 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid?
2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylimidazol-4-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 90407085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).