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

C21H21N3O3 — CID 90407041

IUPAC2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCOCC1(c2ccc(-c3c(-c4cc(C(=O)O)ccn4)ncn3C)cc2)CC1
InChIInChI=1S/C21H21N3O3/c1-24-13-23-18(17-11-15(20(25)26)7-10-22-17)19(24)14-3-5-16(6-4-14)21(8-9-21)12-27-2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,25,26)
InChIKeyIGZZKOJEHRREEV-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.53
Rot. Bonds6

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

2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407041) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407041
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCOCC1(c2ccc(-c3c(-c4cc(C(=O)O)ccn4)ncn3C)cc2)CC1
InChIInChI=1S/C21H21N3O3/c1-24-13-23-18(17-11-15(20(25)26)7-10-22-17)19(24)14-3-5-16(6-4-14)21(8-9-21)12-27-2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,25,26)
InChIKeyIGZZKOJEHRREEV-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90407041) is 2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is COCC1(c2ccc(-c3c(-c4cc(C(=O)O)ccn4)ncn3C)cc2)CC1.
What is the InChIKey of 2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is IGZZKOJEHRREEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-24-13-23-18(17-11-15(20(25)26)7-10-22-17)19(24)14-3-5-16(6-4-14)21(8-9-21)12-27-2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[1-(methoxymethyl)cyclopropyl]phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).