ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate

C8H11N3O5 — CID 86684029

IUPACethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])cc1CO
InChIInChI=1S/C8H11N3O5/c1-2-16-8(13)4-10-6(5-12)3-7(9-10)11(14)15/h3,12H,2,4-5H2,1H3
InChIKeyYUSCYXTYHVRIBG-UHFFFAOYSA-N
MW229.19 g/mol
LogP-0.15
Rot. Bonds5

About ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate

ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate (PubChem CID 86684029) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate
PubChem CID86684029
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Nameethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])cc1CO
InChIInChI=1S/C8H11N3O5/c1-2-16-8(13)4-10-6(5-12)3-7(9-10)11(14)15/h3,12H,2,4-5H2,1H3
InChIKeyYUSCYXTYHVRIBG-UHFFFAOYSA-N
XLogP-0.15
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
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-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
1-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]-2-methylpropan-2-ol
CID 86684017
ethyl 1-ethyl-3-nitropyrazole-5-carboxylate
CID 119056313
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 4773615
tert-butyl N-[2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]ethyl]carbamate
CID 154660176
[1-(2-iodophosphanyloxyethyl)-3-nitropyrazol-5-yl]methanol
CID 156525511
ethyl 2-(4-nitroimidazol-1-yl)acetate;hexane
CID 67769246
1-ethyl-3-nitropyrazol-5-amine
CID 146680468
ethyl 2-[2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19521289
ethyl 2-(3-methyl-5-nitroimidazol-4-yl)sulfonylacetate
CID 23989828
ethyl 2-(5-amino-3-methylpyrazol-1-yl)acetate;hydrochloride
CID 75485346
ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
CID 121374545

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate (CID 86684029) is ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate is CCOC(=O)Cn1nc([N+](=O)[O-])cc1CO.
What is the InChIKey of ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate?
The InChIKey is YUSCYXTYHVRIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c1-2-16-8(13)4-10-6(5-12)3-7(9-10)11(14)15/h3,12H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate?
ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate has a molecular weight of 229.19 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate is sourced from PubChem (CID 86684029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).