3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid

C21H22ClN3O3 — CID 10453569

IUPAC3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccnc2C(=O)O)cc1
InChIInChI=1S/C21H22ClN3O3/c1-2-3-6-18-24-20(22)17(13-26)25(18)12-14-7-9-15(10-8-14)16-5-4-11-23-19(16)21(27)28/h4-5,7-11,26H,2-3,6,12-13H2,1H3,(H,27,28)
InChIKeyXEXBAXHFOYXHQY-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.18
Rot. Bonds8

About 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid

3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 10453569) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
PubChem CID10453569
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccnc2C(=O)O)cc1
InChIInChI=1S/C21H22ClN3O3/c1-2-3-6-18-24-20(22)17(13-26)25(18)12-14-7-9-15(10-8-14)16-5-4-11-23-19(16)21(27)28/h4-5,7-11,26H,2-3,6,12-13H2,1H3,(H,27,28)
InChIKeyXEXBAXHFOYXHQY-UHFFFAOYSA-N
XLogP4.18
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid (CID 10453569) is 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid is CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccnc2C(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is XEXBAXHFOYXHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-2-3-6-18-24-20(22)17(13-26)25(18)12-14-7-9-15(10-8-14)16-5-4-11-23-19(16)21(27)28/h4-5,7-11,26H,2-3,6,12-13H2,1H3,(H,27,28).
What are the key properties of 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 399.88 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 10453569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).