[(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C13H17N3O5 — CID 7869441

IUPAC[(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@@H]2CCCCC2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-8-13(16(19)20)9(2)15(14-8)7-12(18)21-11-6-4-3-5-10(11)17/h11H,3-7H2,1-2H3/t11-/m1/s1
InChIKeyNBOFLGHCKPEHBN-LLVKDONJSA-N
MW295.30 g/mol
LogP1.46
Rot. Bonds4

About [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869441) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869441
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name[(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)O[C@@H]2CCCCC2=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-8-13(16(19)20)9(2)15(14-8)7-12(18)21-11-6-4-3-5-10(11)17/h11H,3-7H2,1-2H3/t11-/m1/s1
InChIKeyNBOFLGHCKPEHBN-LLVKDONJSA-N
XLogP1.46
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
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

[(1S)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869442
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 42973349
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8852227
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 100850894
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 40580622
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7277769
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 51215393
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
(4-tert-butylphenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869257
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetate
CID 78877767
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852272

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869441) is [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)O[C@@H]2CCCCC2=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is NBOFLGHCKPEHBN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8-13(16(19)20)9(2)15(14-8)7-12(18)21-11-6-4-3-5-10(11)17/h11H,3-7H2,1-2H3/t11-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 295.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).