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

C18H22BrN3O — CID 174731623

IUPAC1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC1c1ncc(-c2cccc(Br)c2)[nH]1
InChIInChI=1S/C18H22BrN3O/c1-12(2)9-17(23)22-8-4-7-16(22)18-20-11-15(21-18)13-5-3-6-14(19)10-13/h3,5-6,10-12,16H,4,7-9H2,1-2H3,(H,20,21)
InChIKeyHAJABJFCZFLPBE-UHFFFAOYSA-N
MW376.30 g/mol
LogP4.55
Rot. Bonds4

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

1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 174731623) has the molecular formula C18H22BrN3O and a molecular weight of 376.30 g/mol. Its IUPAC name is 1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID174731623
Molecular FormulaC18H22BrN3O
Molecular Weight376.30 g/mol
Exact Mass375.09
IUPAC Name1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCC1c1ncc(-c2cccc(Br)c2)[nH]1
InChIInChI=1S/C18H22BrN3O/c1-12(2)9-17(23)22-8-4-7-16(22)18-20-11-15(21-18)13-5-3-6-14(19)10-13/h3,5-6,10-12,16H,4,7-9H2,1-2H3,(H,20,21)
InChIKeyHAJABJFCZFLPBE-UHFFFAOYSA-N
XLogP4.55
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 119890340
3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 66982085
[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 69074560
[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-[carboxy(methyl)amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]-methylcarbamic acid
CID 90122158
1-[2-[5-[7-(5-ethylnaphthalen-2-yl)-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 145150387
2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129096469
N-[2-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]formamide
CID 135270855
(2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
CID 121258344
methyl carbamate;3-methyl-1-[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 144903738
1-[2-[5-[2-[6-[2-[4,4-difluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 91419609
2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
CID 138043679
2-[5-[4-(4-bromophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67414908

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 174731623) is 1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCC1c1ncc(-c2cccc(Br)c2)[nH]1.
What is the InChIKey of 1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is HAJABJFCZFLPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O/c1-12(2)9-17(23)22-8-4-7-16(22)18-20-11-15(21-18)13-5-3-6-14(19)10-13/h3,5-6,10-12,16H,4,7-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 376.30 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 174731623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).