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

C21H21N3O3 — CID 90407165

IUPAC2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCc1ccc(OCC2CC2)c(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)c1
InChIInChI=1S/C21H21N3O3/c1-13-3-6-18(27-11-14-4-5-14)16(9-13)20-19(23-12-24(20)2)17-10-15(21(25)26)7-8-22-17/h3,6-10,12,14H,4-5,11H2,1-2H3,(H,25,26)
InChIKeyCLOYPTYRSHJGFE-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.94
Rot. Bonds6

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

2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407165) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407165
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCc1ccc(OCC2CC2)c(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)c1
InChIInChI=1S/C21H21N3O3/c1-13-3-6-18(27-11-14-4-5-14)16(9-13)20-19(23-12-24(20)2)17-10-15(21(25)26)7-8-22-17/h3,6-10,12,14H,4-5,11H2,1-2H3,(H,25,26)
InChIKeyCLOYPTYRSHJGFE-UHFFFAOYSA-N
XLogP3.94
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
CID 118189551
Propan-2-yl 4-[3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzoate
CID 134179845
11-[2-(4-Phenyl-imidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10409168
1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 15949381
5-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]pentanoic acid
CID 44395276
8-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]octanoic acid
CID 44395309
7-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]heptanoic acid
CID 44395326
2-[5-(4-Methoxyphenyl)-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
CID 90407809
2-[5-[4-(Cyclopropylmethoxy)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
CID 90407841
5-(1-methylimidazol-4-yl)-2-[1-[(2R)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
CID 118167758
5-(1-methylimidazol-4-yl)-2-[1-[(2S)-2-[4-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]oxybenzamide
CID 118167812
6-[2-[[5-Methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 121269556

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90407165) is 2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is Cc1ccc(OCC2CC2)c(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)c1.
What is the InChIKey of 2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is CLOYPTYRSHJGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-3-6-18(27-11-14-4-5-14)16(9-13)20-19(23-12-24(20)2)17-10-15(21(25)26)7-8-22-17/h3,6-10,12,14H,4-5,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(cyclopropylmethoxy)-5-methylphenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).