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

C8H10BrN3O4 — CID 156781811

IUPACethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C8H10BrN3O4/c1-2-16-8(13)5-11-6(4-9)3-7(10-11)12(14)15/h3H,2,4-5H2,1H3
InChIKeyYZDLHRURSCJPIR-UHFFFAOYSA-N
MW292.09 g/mol
LogP1.25
Rot. Bonds5

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

ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate (PubChem CID 156781811) has the molecular formula C8H10BrN3O4 and a molecular weight of 292.09 g/mol. Its IUPAC name is ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate
PubChem CID156781811
Molecular FormulaC8H10BrN3O4
Molecular Weight292.09 g/mol
Exact Mass290.99
IUPAC Nameethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C8H10BrN3O4/c1-2-16-8(13)5-11-6(4-9)3-7(10-11)12(14)15/h3H,2,4-5H2,1H3
InChIKeyYZDLHRURSCJPIR-UHFFFAOYSA-N
XLogP1.25
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate (CID 156781811) is ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate is CCOC(=O)Cn1nc([N+](=O)[O-])cc1CBr.
What is the InChIKey of ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate?
The InChIKey is YZDLHRURSCJPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O4/c1-2-16-8(13)5-11-6(4-9)3-7(10-11)12(14)15/h3H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate?
ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate has a molecular weight of 292.09 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(bromomethyl)-3-nitropyrazol-1-yl]acetate is sourced from PubChem (CID 156781811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).