ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate

C8H11N3O4 — CID 771926

IUPACethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H11N3O4/c1-3-15-8(12)5-10-6(2)4-7(9-10)11(13)14/h4H,3,5H2,1-2H3
InChIKeyGOSYRANHPYLOJW-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.66
Rot. Bonds4

About ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate

ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate (PubChem CID 771926) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
PubChem CID771926
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Nameethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C8H11N3O4/c1-3-15-8(12)5-10-6(2)4-7(9-10)11(13)14/h4H,3,5H2,1-2H3
InChIKeyGOSYRANHPYLOJW-UHFFFAOYSA-N
XLogP0.66
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.66
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

ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate
CID 86684029
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 4773615
ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19521289
methyl 2,2-dimethyl-4-(5-methyl-3-nitropyrazol-1-yl)-3-oxobutanoate
CID 112752323
1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
CID 118976149
ethyl 1-ethyl-3-nitropyrazole-5-carboxylate
CID 119056313
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341
(2R)-2-methyl-1-(5-methyl-3-nitropyrazol-1-yl)butan-2-ol
CID 99604140
N-cyclohexyl-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749619
ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
CID 67769246
N-(4-acetylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521235
ethyl 1-methyl-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethylcarbamoyl]pyrazole-5-carboxylate
CID 4866858

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate (CID 771926) is ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate is CCOC(=O)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate?
The InChIKey is GOSYRANHPYLOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-3-15-8(12)5-10-6(2)4-7(9-10)11(13)14/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate?
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate has a molecular weight of 213.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 771926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).