2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

C16H11ClFN3O2 — CID 90407571

IUPAC2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H11ClFN3O2/c1-21-8-20-14(13-7-10(16(22)23)4-5-19-13)15(21)9-2-3-11(17)12(18)6-9/h2-8H,1H3,(H,22,23)
InChIKeyIJXQPIKMXWVJMM-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.64
Rot. Bonds3

About 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407571) has the molecular formula C16H11ClFN3O2 and a molecular weight of 331.73 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407571
Molecular FormulaC16H11ClFN3O2
Molecular Weight331.73 g/mol
Exact Mass331.05
IUPAC Name2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H11ClFN3O2/c1-21-8-20-14(13-7-10(16(22)23)4-5-19-13)15(21)9-2-3-11(17)12(18)6-9/h2-8H,1H3,(H,22,23)
InChIKeyIJXQPIKMXWVJMM-UHFFFAOYSA-N
XLogP3.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90407571) is 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is IJXQPIKMXWVJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O2/c1-21-8-20-14(13-7-10(16(22)23)4-5-19-13)15(21)9-2-3-11(17)12(18)6-9/h2-8H,1H3,(H,22,23).
What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 331.73 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).