1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone

C11H16N4O4 — CID 700883

IUPAC1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESC[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@H](C)O1
InChIInChI=1S/C11H16N4O4/c1-8-4-13(5-9(2)19-8)11(16)7-14-6-10(3-12-14)15(17)18/h3,6,8-9H,4-5,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyYYOLBXMNZRDYCK-IUCAKERBSA-N
MW268.27 g/mol
LogP0.43
Rot. Bonds3

About 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone

1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 700883) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID700883
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESC[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@H](C)O1
InChIInChI=1S/C11H16N4O4/c1-8-4-13(5-9(2)19-8)11(16)7-14-6-10(3-12-14)15(17)18/h3,6,8-9H,4-5,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyYYOLBXMNZRDYCK-IUCAKERBSA-N
XLogP0.43
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.43
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

1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 102934181
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
3-methyl-1-[2-(4-nitropyrazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 102775407
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334
(3S)-1-[2-(4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81125826
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
(3aS,7aS)-2-[2-(4-nitropyrazol-1-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627765
N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]piperidine-4-carboxamide;hydrochloride
CID 119333412
(6R)-2,2,6-trimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]morpholine-4-carboxamide
CID 124588364
(2S)-2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide
CID 119333433

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone (CID 700883) is 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone is C[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@H](C)O1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is YYOLBXMNZRDYCK-IUCAKERBSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-8-4-13(5-9(2)19-8)11(16)7-14-6-10(3-12-14)15(17)18/h3,6,8-9H,4-5,7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone?
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 268.27 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).