5-ethoxy-4-nitro-1H-pyrazole

C5H7N3O3 — CID 3597812

IUPAC5-ethoxy-4-nitro-1H-pyrazole
SMILESCCOc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O3/c1-2-11-5-4(8(9)10)3-6-7-5/h3H,2H2,1H3,(H,6,7)
InChIKeyPFGDUBXKJBQGRB-UHFFFAOYSA-N
MW157.13 g/mol
LogP0.72
Rot. Bonds3

About 5-ethoxy-4-nitro-1H-pyrazole

5-ethoxy-4-nitro-1H-pyrazole (PubChem CID 3597812) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 5-ethoxy-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-ethoxy-4-nitro-1H-pyrazole
PubChem CID3597812
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name5-ethoxy-4-nitro-1H-pyrazole
SMILESCCOc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C5H7N3O3/c1-2-11-5-4(8(9)10)3-6-7-5/h3H,2H2,1H3,(H,6,7)
InChIKeyPFGDUBXKJBQGRB-UHFFFAOYSA-N
XLogP0.72
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 50.72
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'}

Analyze 5-ethoxy-4-nitro-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-nitro-1H-pyrazole?
The IUPAC name of 5-ethoxy-4-nitro-1H-pyrazole (CID 3597812) is 5-ethoxy-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-ethoxy-4-nitro-1H-pyrazole?
The canonical SMILES for 5-ethoxy-4-nitro-1H-pyrazole is CCOc1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 5-ethoxy-4-nitro-1H-pyrazole?
The InChIKey is PFGDUBXKJBQGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-2-11-5-4(8(9)10)3-6-7-5/h3H,2H2,1H3,(H,6,7).
What are the key properties of 5-ethoxy-4-nitro-1H-pyrazole?
5-ethoxy-4-nitro-1H-pyrazole has a molecular weight of 157.13 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-nitro-1H-pyrazole is sourced from PubChem (CID 3597812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).