2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C17H14ClN3O2 — CID 90407543

IUPAC2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCc3cccc(Cl)c3)cn2)c1
InChIInChI=1S/C17H14ClN3O2/c18-14-3-1-2-12(8-14)5-7-21-10-16(20-11-21)15-9-13(17(22)23)4-6-19-15/h1-4,6,8-11H,5,7H2,(H,22,23)
InChIKeyBESMUAVQUOPJOH-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.54
Rot. Bonds5

About 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407543) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407543
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCc3cccc(Cl)c3)cn2)c1
InChIInChI=1S/C17H14ClN3O2/c18-14-3-1-2-12(8-14)5-7-21-10-16(20-11-21)15-9-13(17(22)23)4-6-19-15/h1-4,6,8-11H,5,7H2,(H,22,23)
InChIKeyBESMUAVQUOPJOH-UHFFFAOYSA-N
XLogP3.54
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407543) is 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCc3cccc(Cl)c3)cn2)c1.
What is the InChIKey of 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is BESMUAVQUOPJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-14-3-1-2-12(8-14)5-7-21-10-16(20-11-21)15-9-13(17(22)23)4-6-19-15/h1-4,6,8-11H,5,7H2,(H,22,23).
What are the key properties of 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 327.77 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-chlorophenyl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).