[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone

C17H18BrN3O2 — CID 166202227

IUPAC[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCC1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C17H18BrN3O2/c18-13-7-3-11(4-8-13)10-15-19-16(23-20-15)14-2-1-9-21(14)17(22)12-5-6-12/h3-4,7-8,12,14H,1-2,5-6,9-10H2
InChIKeyXTNAQXUBLBPSQC-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.50
Rot. Bonds4

About [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone

[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 166202227) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID166202227
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCCC1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C17H18BrN3O2/c18-13-7-3-11(4-8-13)10-15-19-16(23-20-15)14-2-1-9-21(14)17(22)12-5-6-12/h3-4,7-8,12,14H,1-2,5-6,9-10H2
InChIKeyXTNAQXUBLBPSQC-UHFFFAOYSA-N
XLogP3.50
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[(2R)-2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 124700038
1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 119784058
(2R)-2-amino-1-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119323885
[(2S)-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 97212309
3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75370572
4-[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-6-chloropyrimidin-2-amine
CID 75370574
[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 120892517
3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 97212220
3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 133460661
N-cyclopropyl-2-[(2R)-2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]acetamide
CID 97212373
cyclopentyl-[2-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 91920788
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63346762

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 166202227) is [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCCC1c1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is XTNAQXUBLBPSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-13-7-3-11(4-8-13)10-15-19-16(23-20-15)14-2-1-9-21(14)17(22)12-5-6-12/h3-4,7-8,12,14H,1-2,5-6,9-10H2.
What are the key properties of [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone?
[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 376.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 166202227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).