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

C20H17ClN4O4 — CID 3618651

IUPAC(2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2noc(C3CCCN3C(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1
InChIInChI=1S/C20H17ClN4O4/c1-12-4-6-13(7-5-12)18-22-19(29-23-18)17-3-2-10-24(17)20(26)15-9-8-14(25(27)28)11-16(15)21/h4-9,11,17H,2-3,10H2,1H3
InChIKeyXBPKCWHRPYFTGF-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.58
Rot. Bonds4

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

(2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 3618651) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID3618651
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name(2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(-c2noc(C3CCCN3C(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1
InChIInChI=1S/C20H17ClN4O4/c1-12-4-6-13(7-5-12)18-22-19(29-23-18)17-3-2-10-24(17)20(26)15-9-8-14(25(27)28)11-16(15)21/h4-9,11,17H,2-3,10H2,1H3
InChIKeyXBPKCWHRPYFTGF-UHFFFAOYSA-N
XLogP4.58
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.58
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

(2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765348
(2-chloro-5-fluorophenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 91906352
tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 19330763
(3-nitrophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7415815
(2-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4528792
(2-chloro-5-nitrophenyl)-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564525
(3-chlorophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 5040853
(2-fluorophenyl)-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 92956297
(2,4-dimethoxyphenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3356690
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 3597746
(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3541234
[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 53206154

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 3618651) is (2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is Cc1ccc(-c2noc(C3CCCN3C(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is XBPKCWHRPYFTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-12-4-6-13(7-5-12)18-22-19(29-23-18)17-3-2-10-24(17)20(26)15-9-8-14(25(27)28)11-16(15)21/h4-9,11,17H,2-3,10H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 412.83 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 3618651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).