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

C14H16N6O4 — CID 146089635

IUPAC1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
SMILESCNC(=O)NC1CCN(c2nc(-c3ccc([N+](=O)[O-])cc3)no2)C1
InChIInChI=1S/C14H16N6O4/c1-15-13(21)16-10-6-7-19(8-10)14-17-12(18-24-14)9-2-4-11(5-3-9)20(22)23/h2-5,10H,6-8H2,1H3,(H2,15,16,21)
InChIKeyHBLQLONJTJBRSF-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.15
Rot. Bonds4

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

1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea (PubChem CID 146089635) has the molecular formula C14H16N6O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
PubChem CID146089635
Molecular FormulaC14H16N6O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
SMILESCNC(=O)NC1CCN(c2nc(-c3ccc([N+](=O)[O-])cc3)no2)C1
InChIInChI=1S/C14H16N6O4/c1-15-13(21)16-10-6-7-19(8-10)14-17-12(18-24-14)9-2-4-11(5-3-9)20(22)23/h2-5,10H,6-8H2,1H3,(H2,15,16,21)
InChIKeyHBLQLONJTJBRSF-UHFFFAOYSA-N
XLogP1.15
TPSA126.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
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

N-cyclopropyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-2-carboxamide
CID 86805168
N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 49430969
N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
CID 91082159
N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
CID 87015287
tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632088
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909036
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 20904897
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 22581244
tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 19330763
5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 87012419

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea (CID 146089635) is 1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea is CNC(=O)NC1CCN(c2nc(-c3ccc([N+](=O)[O-])cc3)no2)C1.
What is the InChIKey of 1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
The InChIKey is HBLQLONJTJBRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4/c1-15-13(21)16-10-6-7-19(8-10)14-17-12(18-24-14)9-2-4-11(5-3-9)20(22)23/h2-5,10H,6-8H2,1H3,(H2,15,16,21).
What are the key properties of 1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea has a molecular weight of 332.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 146089635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).