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

C20H19N3O3 — CID 90407646

IUPAC2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C20H19N3O3/c1-23-12-22-17(16-10-14(19(25)26)6-9-21-16)18(23)13-2-4-15(5-3-13)20(11-24)7-8-20/h2-6,9-10,12,24H,7-8,11H2,1H3,(H,25,26)
InChIKeyVKYGALNDGSAUBY-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.87
Rot. Bonds5

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

2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407646) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407646
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(CO)CC2)cc1
InChIInChI=1S/C20H19N3O3/c1-23-12-22-17(16-10-14(19(25)26)6-9-21-16)18(23)13-2-4-15(5-3-13)20(11-24)7-8-20/h2-6,9-10,12,24H,7-8,11H2,1H3,(H,25,26)
InChIKeyVKYGALNDGSAUBY-UHFFFAOYSA-N
XLogP2.87
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90407646) is 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C2(CO)CC2)cc1.
What is the InChIKey of 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is VKYGALNDGSAUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-23-12-22-17(16-10-14(19(25)26)6-9-21-16)18(23)13-2-4-15(5-3-13)20(11-24)7-8-20/h2-6,9-10,12,24H,7-8,11H2,1H3,(H,25,26).
What are the key properties of 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).