ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate

C11H17N3O5 — CID 124878371

IUPACethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate
SMILESCCOC(=O)[C@@H](CC)n1cc([N+](=O)[O-])c(OCC)n1
InChIInChI=1S/C11H17N3O5/c1-4-8(11(15)19-6-3)13-7-9(14(16)17)10(12-13)18-5-2/h7-8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyXWSALWZAURQVFE-MRVPVSSYSA-N
MW271.27 g/mol
LogP1.70
Rot. Bonds7

About ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate

ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate (PubChem CID 124878371) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate
PubChem CID124878371
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Nameethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate
SMILESCCOC(=O)[C@@H](CC)n1cc([N+](=O)[O-])c(OCC)n1
InChIInChI=1S/C11H17N3O5/c1-4-8(11(15)19-6-3)13-7-9(14(16)17)10(12-13)18-5-2/h7-8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyXWSALWZAURQVFE-MRVPVSSYSA-N
XLogP1.70
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.70
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

ethyl 2-(4-methylpyrazol-1-yl)butanoate
CID 25248356
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
ethyl 2-(5-nitro-2-oxopyrimidin-1-yl)pentanoate
CID 113442579
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate
CID 113373544
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
CID 19528144
tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171524613
ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
CID 40547203
2-ethoxy-3-methyl-4-nitropyridine
CID 133054442
2-ethoxy-6-methyl-3-nitropyridine
CID 133057492
methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate
CID 25247464

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate?
The IUPAC name of ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate (CID 124878371) is ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate.
What is the SMILES notation for ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate?
The canonical SMILES for ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate is CCOC(=O)[C@@H](CC)n1cc([N+](=O)[O-])c(OCC)n1.
What is the InChIKey of ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate?
The InChIKey is XWSALWZAURQVFE-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17N3O5/c1-4-8(11(15)19-6-3)13-7-9(14(16)17)10(12-13)18-5-2/h7-8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate?
ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate has a molecular weight of 271.27 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(3-ethoxy-4-nitropyrazol-1-yl)butanoate is sourced from PubChem (CID 124878371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).