ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate

C8H11N3O5 — CID 1223011

IUPACethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C8H11N3O5/c1-3-16-7(12)5-10-4-6(11(13)14)8(9-10)15-2/h4H,3,5H2,1-2H3
InChIKeyNRQWIPMSVMQIFV-UHFFFAOYSA-N
MW229.19 g/mol
LogP0.36
Rot. Bonds5

About ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate

ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate (PubChem CID 1223011) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate
PubChem CID1223011
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Nameethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C8H11N3O5/c1-3-16-7(12)5-10-4-6(11(13)14)8(9-10)15-2/h4H,3,5H2,1-2H3
InChIKeyNRQWIPMSVMQIFV-UHFFFAOYSA-N
XLogP0.36
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.36
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate (CID 1223011) is ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate is CCOC(=O)Cn1cc([N+](=O)[O-])c(OC)n1.
What is the InChIKey of ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate?
The InChIKey is NRQWIPMSVMQIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c1-3-16-7(12)5-10-4-6(11(13)14)8(9-10)15-2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate?
ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate has a molecular weight of 229.19 g/mol, XLogP of 0.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxy-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 1223011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).