2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid

C17H15N3O2 — CID 90406457

IUPAC2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCC(c1ccccc1)n1cnc(-c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C17H15N3O2/c1-12(13-5-3-2-4-6-13)20-10-16(19-11-20)15-9-14(17(21)22)7-8-18-15/h2-12H,1H3,(H,21,22)
InChIKeyBBJLCHZEGBSIFB-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.25
Rot. Bonds4

About 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90406457) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90406457
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCC(c1ccccc1)n1cnc(-c2cc(C(=O)O)ccn2)c1
InChIInChI=1S/C17H15N3O2/c1-12(13-5-3-2-4-6-13)20-10-16(19-11-20)15-9-14(17(21)22)7-8-18-15/h2-12H,1H3,(H,21,22)
InChIKeyBBJLCHZEGBSIFB-UHFFFAOYSA-N
XLogP3.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid (CID 90406457) is 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid is CC(c1ccccc1)n1cnc(-c2cc(C(=O)O)ccn2)c1.
What is the InChIKey of 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is BBJLCHZEGBSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12(13-5-3-2-4-6-13)20-10-16(19-11-20)15-9-14(17(21)22)7-8-18-15/h2-12H,1H3,(H,21,22).
What are the key properties of 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-phenylethyl)imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90406457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).