2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

C17H15N3O3 — CID 90407067

IUPAC2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(CO)c1
InChIInChI=1S/C17H15N3O3/c1-20-10-19-15(14-8-13(17(22)23)5-6-18-14)16(20)12-4-2-3-11(7-12)9-21/h2-8,10,21H,9H2,1H3,(H,22,23)
InChIKeyYWMPCCYNGABIMS-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.34
Rot. Bonds4

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

2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407067) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407067
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(CO)c1
InChIInChI=1S/C17H15N3O3/c1-20-10-19-15(14-8-13(17(22)23)5-6-18-14)16(20)12-4-2-3-11(7-12)9-21/h2-8,10,21H,9H2,1H3,(H,22,23)
InChIKeyYWMPCCYNGABIMS-UHFFFAOYSA-N
XLogP2.34
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90407067) is 2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(CO)c1.
What is the InChIKey of 2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is YWMPCCYNGABIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-20-10-19-15(14-8-13(17(22)23)5-6-18-14)16(20)12-4-2-3-11(7-12)9-21/h2-8,10,21H,9H2,1H3,(H,22,23).
What are the key properties of 2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(hydroxymethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).