[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone

C17H18N4O4 — CID 90564523

IUPAC[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC2c2nc(C3CC3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O4/c1-10-4-5-12(9-14(10)21(23)24)17(22)20-8-2-3-13(20)16-18-15(19-25-16)11-6-7-11/h4-5,9,11,13H,2-3,6-8H2,1H3
InChIKeyMSDWSIXOLRHZCC-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.14
Rot. Bonds4

About [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone

[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 90564523) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID90564523
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC2c2nc(C3CC3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O4/c1-10-4-5-12(9-14(10)21(23)24)17(22)20-8-2-3-13(20)16-18-15(19-25-16)11-6-7-11/h4-5,9,11,13H,2-3,6-8H2,1H3
InChIKeyMSDWSIXOLRHZCC-UHFFFAOYSA-N
XLogP3.14
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564135
(4-methyl-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7297384
(5-chloro-2-nitrophenyl)-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564524
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 90564532
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 90564595
(2-chloro-5-nitrophenyl)-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564525
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 120861642
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90564655
(4-chloro-3-nitrophenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7295782
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 90564606
[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(furan-3-yl)methanone
CID 95110723
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone (CID 90564523) is [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCCC2c2nc(C3CC3)no2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is MSDWSIXOLRHZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-10-4-5-12(9-14(10)21(23)24)17(22)20-8-2-3-13(20)16-18-15(19-25-16)11-6-7-11/h4-5,9,11,13H,2-3,6-8H2,1H3.
What are the key properties of [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 342.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 90564523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).