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

C20H17ClN4O5 — CID 42765348

IUPAC(2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2noc(C3CCCN3C(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)c1
InChIInChI=1S/C20H17ClN4O5/c1-29-14-5-2-4-12(10-14)18-22-19(30-23-18)17-6-3-9-24(17)20(26)15-8-7-13(25(27)28)11-16(15)21/h2,4-5,7-8,10-11,17H,3,6,9H2,1H3
InChIKeyONPPYPRQNYZOMA-UHFFFAOYSA-N
MW428.83 g/mol
LogP4.28
Rot. Bonds5

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

(2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 42765348) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID42765348
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC Name(2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cccc(-c2noc(C3CCCN3C(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)c1
InChIInChI=1S/C20H17ClN4O5/c1-29-14-5-2-4-12(10-14)18-22-19(30-23-18)17-6-3-9-24(17)20(26)15-8-7-13(25(27)28)11-16(15)21/h2,4-5,7-8,10-11,17H,3,6,9H2,1H3
InChIKeyONPPYPRQNYZOMA-UHFFFAOYSA-N
XLogP4.28
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 54.28
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

(2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3618651
(2-fluorophenyl)-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7297309
(3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3931126
furan-2-yl-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 42765347
[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 53039270
(3-nitrophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7415815
(2,4-dimethoxyphenyl)-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7416925
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 3903345
N-cyclopentyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039423
[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42760683
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 5041524
(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3541234

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 42765348) is (2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is COc1cccc(-c2noc(C3CCCN3C(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)c1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is ONPPYPRQNYZOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c1-29-14-5-2-4-12(10-14)18-22-19(30-23-18)17-6-3-9-24(17)20(26)15-8-7-13(25(27)28)11-16(15)21/h2,4-5,7-8,10-11,17H,3,6,9H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 428.83 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42765348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).