1-(2-ethoxyethyl)-4-nitropyrazole

C7H11N3O3 — CID 50999534

IUPAC1-(2-ethoxyethyl)-4-nitropyrazole
SMILESCCOCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H11N3O3/c1-2-13-4-3-9-6-7(5-8-9)10(11)12/h5-6H,2-4H2,1H3
InChIKeyOBKDSOFHXAISOY-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.83
Rot. Bonds5

About 1-(2-ethoxyethyl)-4-nitropyrazole

1-(2-ethoxyethyl)-4-nitropyrazole (PubChem CID 50999534) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-nitropyrazole
PubChem CID50999534
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name1-(2-ethoxyethyl)-4-nitropyrazole
SMILESCCOCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H11N3O3/c1-2-13-4-3-9-6-7(5-8-9)10(11)12/h5-6H,2-4H2,1H3
InChIKeyOBKDSOFHXAISOY-UHFFFAOYSA-N
XLogP0.83
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-(2-ethoxyethyl)-4-nitropyrazole?
The IUPAC name of 1-(2-ethoxyethyl)-4-nitropyrazole (CID 50999534) is 1-(2-ethoxyethyl)-4-nitropyrazole.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-nitropyrazole?
The canonical SMILES for 1-(2-ethoxyethyl)-4-nitropyrazole is CCOCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(2-ethoxyethyl)-4-nitropyrazole?
The InChIKey is OBKDSOFHXAISOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-2-13-4-3-9-6-7(5-8-9)10(11)12/h5-6H,2-4H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)-4-nitropyrazole?
1-(2-ethoxyethyl)-4-nitropyrazole has a molecular weight of 185.18 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-nitropyrazole is sourced from PubChem (CID 50999534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).