1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone

C19H20N4O7 — CID 3755477

IUPAC1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCOc1ccc(C(=O)N2CCCN2C(=O)COc2ccccc2[N+](=O)[O-])c(OC)n1
InChIInChI=1S/C19H20N4O7/c1-28-16-9-8-13(18(20-16)29-2)19(25)22-11-5-10-21(22)17(24)12-30-15-7-4-3-6-14(15)23(26)27/h3-4,6-9H,5,10-12H2,1-2H3
InChIKeyWIRSUWXNJNHPBC-UHFFFAOYSA-N
MW416.39 g/mol
LogP1.68
Rot. Bonds7

About 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone

1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone (PubChem CID 3755477) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
PubChem CID3755477
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Name1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
SMILESCOc1ccc(C(=O)N2CCCN2C(=O)COc2ccccc2[N+](=O)[O-])c(OC)n1
InChIInChI=1S/C19H20N4O7/c1-28-16-9-8-13(18(20-16)29-2)19(25)22-11-5-10-21(22)17(24)12-30-15-7-4-3-6-14(15)23(26)27/h3-4,6-9H,5,10-12H2,1-2H3
InChIKeyWIRSUWXNJNHPBC-UHFFFAOYSA-N
XLogP1.68
TPSA124.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 3492704
1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 5015263
propyl 2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidine-1-carboxylate
CID 3845774
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-2-(2-nitrophenoxy)ethanone
CID 18153257
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 42026214
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
1-(4-cyclopentylpiperazin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 134020517
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 38390679
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
2-(4-methoxyphenyl)-N'-[2-(2-nitrophenoxy)acetyl]acetohydrazide
CID 4931201

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone (CID 3755477) is 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone is COc1ccc(C(=O)N2CCCN2C(=O)COc2ccccc2[N+](=O)[O-])c(OC)n1.
What is the InChIKey of 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
The InChIKey is WIRSUWXNJNHPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-28-16-9-8-13(18(20-16)29-2)19(25)22-11-5-10-21(22)17(24)12-30-15-7-4-3-6-14(15)23(26)27/h3-4,6-9H,5,10-12H2,1-2H3.
What are the key properties of 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone?
1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone has a molecular weight of 416.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethoxypyridine-3-carbonyl)pyrazolidin-1-yl]-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 3755477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).