[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C13H19N5O6 — CID 4832989

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O6/c1-6(2)11(12(20)15-13(14)21)24-9(19)5-17-8(4)10(18(22)23)7(3)16-17/h6,11H,5H2,1-4H3,(H3,14,15,20,21)
InChIKeyUFYXZKFLHPQOCQ-UHFFFAOYSA-N
MW341.32 g/mol
LogP0.17
Rot. Bonds6

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 4832989) has the molecular formula C13H19N5O6 and a molecular weight of 341.32 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID4832989
Molecular FormulaC13H19N5O6
Molecular Weight341.32 g/mol
Exact Mass341.13
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N5O6/c1-6(2)11(12(20)15-13(14)21)24-9(19)5-17-8(4)10(18(22)23)7(3)16-17/h6,11H,5H2,1-4H3,(H3,14,15,20,21)
InChIKeyUFYXZKFLHPQOCQ-UHFFFAOYSA-N
XLogP0.17
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
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'}

Analyze [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate with MolForge

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 42973349
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852107
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869416
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852272
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55319513
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 19515868

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 4832989) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is UFYXZKFLHPQOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O6/c1-6(2)11(12(20)15-13(14)21)24-9(19)5-17-8(4)10(18(22)23)7(3)16-17/h6,11H,5H2,1-4H3,(H3,14,15,20,21).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 341.32 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 4832989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).