ethyl 1-ethyl-3-nitropyrazole-5-carboxylate

C8H11N3O4 — CID 119056313

IUPACethyl 1-ethyl-3-nitropyrazole-5-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])nn1CC
InChIInChI=1S/C8H11N3O4/c1-3-10-6(8(12)15-4-2)5-7(9-10)11(13)14/h5H,3-4H2,1-2H3
InChIKeyMUTNJDXTSJPCNH-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.99
Rot. Bonds4

About ethyl 1-ethyl-3-nitropyrazole-5-carboxylate

ethyl 1-ethyl-3-nitropyrazole-5-carboxylate (PubChem CID 119056313) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethyl 1-ethyl-3-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-nitropyrazole-5-carboxylate
PubChem CID119056313
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Nameethyl 1-ethyl-3-nitropyrazole-5-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])nn1CC
InChIInChI=1S/C8H11N3O4/c1-3-10-6(8(12)15-4-2)5-7(9-10)11(13)14/h5H,3-4H2,1-2H3
InChIKeyMUTNJDXTSJPCNH-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
ethyl 1-(difluoromethyl)-3-nitropyrazole-5-carboxylate
CID 121374545
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
1-ethyl-3-nitropyrazol-5-amine
CID 146680468
ethyl 1-methyl-3-[2-(5-methyl-3-nitropyrazol-1-yl)ethylcarbamoyl]pyrazole-5-carboxylate
CID 4866858
ethyl 2-[5-(hydroxymethyl)-3-nitropyrazol-1-yl]acetate
CID 86684029
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
ethyl 4-[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]piperazine-1-carboxylate
CID 4773615
1-ethyl-3-nitro-5-(trifluoromethyl)pyrazole
CID 25247795
1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 840107
1-(ethylsulfanylmethyl)-5-methyl-3-nitropyrazole
CID 118976149

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-nitropyrazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-nitropyrazole-5-carboxylate (CID 119056313) is ethyl 1-ethyl-3-nitropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-nitropyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-nitropyrazole-5-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])nn1CC.
What is the InChIKey of ethyl 1-ethyl-3-nitropyrazole-5-carboxylate?
The InChIKey is MUTNJDXTSJPCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-3-10-6(8(12)15-4-2)5-7(9-10)11(13)14/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyl-3-nitropyrazole-5-carboxylate?
ethyl 1-ethyl-3-nitropyrazole-5-carboxylate has a molecular weight of 213.19 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-nitropyrazole-5-carboxylate is sourced from PubChem (CID 119056313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).