1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid

C7H9N3O5 — CID 163228424

IUPAC1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid
SMILESCOCCn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C7H9N3O5/c1-15-3-2-9-5(7(11)12)4-6(8-9)10(13)14/h4H,2-3H2,1H3,(H,11,12)
InChIKeySODLYCKBJBKIOR-UHFFFAOYSA-N
MW215.16 g/mol
LogP0.14
Rot. Bonds5

About 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid

1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid (PubChem CID 163228424) has the molecular formula C7H9N3O5 and a molecular weight of 215.16 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid
PubChem CID163228424
Molecular FormulaC7H9N3O5
Molecular Weight215.16 g/mol
Exact Mass215.05
IUPAC Name1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid
SMILESCOCCn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C7H9N3O5/c1-15-3-2-9-5(7(11)12)4-6(8-9)10(13)14/h4H,2-3H2,1H3,(H,11,12)
InChIKeySODLYCKBJBKIOR-UHFFFAOYSA-N
XLogP0.14
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 50.14
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid (CID 163228424) is 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid is COCCn1nc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid?
The InChIKey is SODLYCKBJBKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O5/c1-15-3-2-9-5(7(11)12)4-6(8-9)10(13)14/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid?
1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid has a molecular weight of 215.16 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 163228424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).