5-(2-methoxyethyl)-4-nitro-1H-pyrazole

C6H9N3O3 — CID 67076029

IUPAC5-(2-methoxyethyl)-4-nitro-1H-pyrazole
SMILESCOCCc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O3/c1-12-3-2-5-6(9(10)11)4-7-8-5/h4H,2-3H2,1H3,(H,7,8)
InChIKeyJRZODPDWGSVOGC-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.51
Rot. Bonds4

About 5-(2-methoxyethyl)-4-nitro-1H-pyrazole

5-(2-methoxyethyl)-4-nitro-1H-pyrazole (PubChem CID 67076029) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-(2-methoxyethyl)-4-nitro-1H-pyrazole
PubChem CID67076029
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name5-(2-methoxyethyl)-4-nitro-1H-pyrazole
SMILESCOCCc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O3/c1-12-3-2-5-6(9(10)11)4-7-8-5/h4H,2-3H2,1H3,(H,7,8)
InChIKeyJRZODPDWGSVOGC-UHFFFAOYSA-N
XLogP0.51
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(2-methoxyethyl)-4-nitro-1H-pyrazole?
The IUPAC name of 5-(2-methoxyethyl)-4-nitro-1H-pyrazole (CID 67076029) is 5-(2-methoxyethyl)-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-(2-methoxyethyl)-4-nitro-1H-pyrazole?
The canonical SMILES for 5-(2-methoxyethyl)-4-nitro-1H-pyrazole is COCCc1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 5-(2-methoxyethyl)-4-nitro-1H-pyrazole?
The InChIKey is JRZODPDWGSVOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-12-3-2-5-6(9(10)11)4-7-8-5/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 5-(2-methoxyethyl)-4-nitro-1H-pyrazole?
5-(2-methoxyethyl)-4-nitro-1H-pyrazole has a molecular weight of 171.16 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-4-nitro-1H-pyrazole is sourced from PubChem (CID 67076029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).