2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one

C18H19N3O4 — CID 2961399

IUPAC2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one
SMILESCc1cc(OCCN2C(=O)CCN2c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-14-13-16(7-8-17(14)21(23)24)25-12-11-20-18(22)9-10-19(20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeySKAKIJMORWQYLA-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.94
Rot. Bonds6

About 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one

2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one (PubChem CID 2961399) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one
PubChem CID2961399
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one
SMILESCc1cc(OCCN2C(=O)CCN2c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c1-14-13-16(7-8-17(14)21(23)24)25-12-11-20-18(22)9-10-19(20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeySKAKIJMORWQYLA-UHFFFAOYSA-N
XLogP2.94
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
1-[3-(3-methyl-4-nitrophenoxy)propyl]piperazine
CID 2195581
1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 29082394
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
2-(3-methyl-4-nitrophenoxy)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8647892
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
CID 2935046
2-(3-methyl-4-nitrophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 41458994
2-[[2-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959535

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one?
The IUPAC name of 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one (CID 2961399) is 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one.
What is the SMILES notation for 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one?
The canonical SMILES for 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one is Cc1cc(OCCN2C(=O)CCN2c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one?
The InChIKey is SKAKIJMORWQYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-14-13-16(7-8-17(14)21(23)24)25-12-11-20-18(22)9-10-19(20)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3.
What are the key properties of 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one?
2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one has a molecular weight of 341.37 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-4-nitrophenoxy)ethyl]-1-phenylpyrazolidin-3-one is sourced from PubChem (CID 2961399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).