1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one

C19H24BrN3O2 — CID 174786454

IUPAC1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOC1CC(c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)CC(C)C)C1
InChIInChI=1S/C19H24BrN3O2/c1-12(2)8-18(24)23-11-15(25-3)9-17(23)19-21-10-16(22-19)13-4-6-14(20)7-5-13/h4-7,10,12,15,17H,8-9,11H2,1-3H3,(H,21,22)
InChIKeyLBOIHMGITOSRPG-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.17
Rot. Bonds5

About 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one

1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 174786454) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID174786454
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Name1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCOC1CC(c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)CC(C)C)C1
InChIInChI=1S/C19H24BrN3O2/c1-12(2)8-18(24)23-11-15(25-3)9-17(23)19-21-10-16(22-19)13-4-6-14(20)7-5-13/h4-7,10,12,15,17H,8-9,11H2,1-3H3,(H,21,22)
InChIKeyLBOIHMGITOSRPG-UHFFFAOYSA-N
XLogP4.17
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-4-[4-(3-bromo-phenyl)-1H-imidazol-2-yl]-cyclohexane-carboxylic acid (2-oxo-propyl) amide
CID 11315661
butyl N-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439663
methyl N-[(1S)-2-methyl-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]propyl]carbamate
CID 54759901
(S)-N-(1-(5-(4-bromophenyl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589556
Methyl ((S)-1-((S)-2-(4-(4-broMophenyl)-1H-iMidazol-2-yl)pyrrolidin-1-yl)-3-Methyl-1-oxobutan-2-yl)carbaMate
CID 58257409
2-cyclopentyloxy-N-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]acetamide
CID 51102476
4-ethoxy-1-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 72040920
2-(cyclopropylmethoxy)-1-[2-[5-(2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 72128952
[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 72132309
tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 129096440
US20230312542, Example 81
CID 156873223
US20230312542, Example 90
CID 156873327

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one (CID 174786454) is 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one is COC1CC(c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)CC(C)C)C1.
What is the InChIKey of 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is LBOIHMGITOSRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-12(2)8-18(24)23-11-15(25-3)9-17(23)19-21-10-16(22-19)13-4-6-14(20)7-5-13/h4-7,10,12,15,17H,8-9,11H2,1-3H3,(H,21,22).
What are the key properties of 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one?
1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 406.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 174786454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).