(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one

C13H20N4O4 — CID 27852183

IUPAC(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn([C@@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8-5-15(6-9(2)21-8)13(18)11(4)16-7-12(17(19)20)10(3)14-16/h7-9,11H,5-6H2,1-4H3/t8-,9+,11-/m0/s1
InChIKeyYPJCFGLSLLYLPM-NGZCFLSTSA-N
MW296.33 g/mol
LogP1.30
Rot. Bonds3

About (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one

(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 27852183) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
PubChem CID27852183
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn([C@@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O4/c1-8-5-15(6-9(2)21-8)13(18)11(4)16-7-12(17(19)20)10(3)14-16/h7-9,11H,5-6H2,1-4H3/t8-,9+,11-/m0/s1
InChIKeyYPJCFGLSLLYLPM-NGZCFLSTSA-N
XLogP1.30
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.30
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

(2R)-2-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018442
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536375
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536370
2-(3-methyl-4-nitropyrazol-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 19533089
2-(3-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393506
1,2-bis(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 78786496
(2,6-dimethylmorpholin-4-yl)-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 17020381
(2R)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 98331541
N-(2,6-dichlorophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533024
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 40641971
ethyl 4-[2-[3-methyl-4-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19540018
N-[1-(1-adamantyl)propyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533100

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one (CID 27852183) is (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one is Cc1nn([C@@H](C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is YPJCFGLSLLYLPM-NGZCFLSTSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8-5-15(6-9(2)21-8)13(18)11(4)16-7-12(17(19)20)10(3)14-16/h7-9,11H,5-6H2,1-4H3/t8-,9+,11-/m0/s1.
What are the key properties of (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one?
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 296.33 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 27852183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).