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

C17H14ClN3O2 — CID 90407838

IUPAC2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIInChI=1S/C17H14ClN3O2/c1-10-7-12(18)3-4-13(10)16-15(20-9-21(16)2)14-8-11(17(22)23)5-6-19-14/h3-9H,1-2H3,(H,22,23)
InChIKeyMVUYWQFICDCDEN-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.81
Rot. Bonds3

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

2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407838) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407838
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIInChI=1S/C17H14ClN3O2/c1-10-7-12(18)3-4-13(10)16-15(20-9-21(16)2)14-8-11(17(22)23)5-6-19-14/h3-9H,1-2H3,(H,22,23)
InChIKeyMVUYWQFICDCDEN-UHFFFAOYSA-N
XLogP3.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.81
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-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90407838) is 2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is Cc1cc(Cl)ccc1-c1c(-c2cc(C(=O)O)ccn2)ncn1C.
What is the InChIKey of 2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is MVUYWQFICDCDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-10-7-12(18)3-4-13(10)16-15(20-9-21(16)2)14-8-11(17(22)23)5-6-19-14/h3-9H,1-2H3,(H,22,23).
What are the key properties of 2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-(4-chloro-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 327.77 g/mol, XLogP of 3.81, 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-2-methylphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).