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

C16H12ClN3O2 — CID 90406852

IUPAC2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O2/c1-20-9-19-14(13-8-11(16(21)22)6-7-18-13)15(20)10-2-4-12(17)5-3-10/h2-9H,1H3,(H,21,22)
InChIKeyUQVSSWJZBFXFEN-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.50
Rot. Bonds3

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

2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90406852) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90406852
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O2/c1-20-9-19-14(13-8-11(16(21)22)6-7-18-13)15(20)10-2-4-12(17)5-3-10/h2-9H,1H3,(H,21,22)
InChIKeyUQVSSWJZBFXFEN-UHFFFAOYSA-N
XLogP3.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90406852) is 2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is UQVSSWJZBFXFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-20-9-19-14(13-8-11(16(21)22)6-7-18-13)15(20)10-2-4-12(17)5-3-10/h2-9H,1H3,(H,21,22).
What are the key properties of 2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90406852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).