4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid

C21H19ClN4O4 — CID 66830114

IUPAC4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2[nH]c(=O)n(-c3ccccc3)c2-c2ccccc2Cl)CC1
InChIInChI=1S/C21H19ClN4O4/c22-16-9-5-4-8-15(16)18-17(19(27)24-10-12-25(13-11-24)21(29)30)23-20(28)26(18)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,28)(H,29,30)
InChIKeyAYPJLFYKCSBNCN-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.92
Rot. Bonds3

About 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid

4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid (PubChem CID 66830114) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid
PubChem CID66830114
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2[nH]c(=O)n(-c3ccccc3)c2-c2ccccc2Cl)CC1
InChIInChI=1S/C21H19ClN4O4/c22-16-9-5-4-8-15(16)18-17(19(27)24-10-12-25(13-11-24)21(29)30)23-20(28)26(18)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,28)(H,29,30)
InChIKeyAYPJLFYKCSBNCN-UHFFFAOYSA-N
XLogP2.92
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-3,4-diphenyl-1H-imidazole-5-carboxylic acid
CID 24998965
3-[2-oxo-4-phenyl-5-(piperazine-1-carbonyl)-1H-imidazol-3-yl]piperidine-1-carboxylic acid
CID 91352204
3-(2-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)-1H-imidazol-2-one
CID 143725239
[2-(2-chlorophenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1023295
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 110391253
tert-butyl 3-(hydroxymethyl)-4-(2-oxo-3,4-diphenyl-1H-imidazole-5-carbonyl)piperazine-1-carboxylate
CID 25000217
4-(2,7-dichloro-1-phenylpyrrolo[2,3-c]pyridine-3-carbonyl)piperazine-1-carboxylic acid
CID 141318014
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
CID 68778558
4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
CID 134498265
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1050462
5-methyl-3-phenyl-7-(piperidine-1-carbonyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 18568344
3-[1-(2,3-dichlorobenzoyl)piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 122172189

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid (CID 66830114) is 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2[nH]c(=O)n(-c3ccccc3)c2-c2ccccc2Cl)CC1.
What is the InChIKey of 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is AYPJLFYKCSBNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c22-16-9-5-4-8-15(16)18-17(19(27)24-10-12-25(13-11-24)21(29)30)23-20(28)26(18)14-6-2-1-3-7-14/h1-9H,10-13H2,(H,23,28)(H,29,30).
What are the key properties of 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid?
4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 426.86 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)-2-oxo-3-phenyl-1H-imidazole-5-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66830114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).