3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

C18H16BrN5O3 — CID 97212220

IUPAC3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccnc1N1CCC[C@@H]1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C18H16BrN5O3/c19-13-7-5-12(6-8-13)11-16-21-18(27-22-16)15-4-2-10-23(15)17-14(24(25)26)3-1-9-20-17/h1,3,5-9,15H,2,4,10-11H2/t15-/m1/s1
InChIKeyBUQACNMTEZJKTR-OAHLLOKOSA-N
MW430.26 g/mol
LogP4.07
Rot. Bonds5

About 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 97212220) has the molecular formula C18H16BrN5O3 and a molecular weight of 430.26 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID97212220
Molecular FormulaC18H16BrN5O3
Molecular Weight430.26 g/mol
Exact Mass429.04
IUPAC Name3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccnc1N1CCC[C@@H]1c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C18H16BrN5O3/c19-13-7-5-12(6-8-13)11-16-21-18(27-22-16)15-4-2-10-23(15)17-14(24(25)26)3-1-9-20-17/h1,3,5-9,15H,2,4,10-11H2/t15-/m1/s1
InChIKeyBUQACNMTEZJKTR-OAHLLOKOSA-N
XLogP4.07
TPSA98.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromophenyl)methyl]-5-[1-(6-chloro-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75370572
2-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-nitropyridine
CID 133272284
[2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 166202227
2-amino-1-[(2R)-2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 124700038
3-[(4-bromophenyl)methyl]-5-[1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 133460661
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
3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280198
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63346762
methyl 5-methyl-2-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 124888834
(4R)-4-[(2R)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]pyrrolidin-2-one
CID 97250167

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 97212220) is 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is O=[N+]([O-])c1cccnc1N1CCC[C@@H]1c1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is BUQACNMTEZJKTR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16BrN5O3/c19-13-7-5-12(6-8-13)11-16-21-18(27-22-16)15-4-2-10-23(15)17-14(24(25)26)3-1-9-20-17/h1,3,5-9,15H,2,4,10-11H2/t15-/m1/s1.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 430.26 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 97212220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).