2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid

C21H21N3O3 — CID 70411627

IUPAC2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid
SMILESCC(C)C1(C)N=C(c2ncc(/C=C\c3ccccc3)cc2C(=O)O)NC1=O
InChIInChI=1S/C21H21N3O3/c1-13(2)21(3)20(27)23-18(24-21)17-16(19(25)26)11-15(12-22-17)10-9-14-7-5-4-6-8-14/h4-13H,1-3H3,(H,25,26)(H,23,24,27)/b10-9-
InChIKeyBHEKVLRYTOTCGF-KTKRTIGZSA-N
MW363.42 g/mol
LogP3.24
Rot. Bonds5

About 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid

2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid (PubChem CID 70411627) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid
PubChem CID70411627
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid
SMILESCC(C)C1(C)N=C(c2ncc(/C=C\c3ccccc3)cc2C(=O)O)NC1=O
InChIInChI=1S/C21H21N3O3/c1-13(2)21(3)20(27)23-18(24-21)17-16(19(25)26)11-15(12-22-17)10-9-14-7-5-4-6-8-14/h4-13H,1-3H3,(H,25,26)(H,23,24,27)/b10-9-
InChIKeyBHEKVLRYTOTCGF-KTKRTIGZSA-N
XLogP3.24
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid (CID 70411627) is 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid is CC(C)C1(C)N=C(c2ncc(/C=C\c3ccccc3)cc2C(=O)O)NC1=O.
What is the InChIKey of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid?
The InChIKey is BHEKVLRYTOTCGF-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13(2)21(3)20(27)23-18(24-21)17-16(19(25)26)11-15(12-22-17)10-9-14-7-5-4-6-8-14/h4-13H,1-3H3,(H,25,26)(H,23,24,27)/b10-9-.
What are the key properties of 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid?
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-5-[(Z)-2-phenylethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70411627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).