4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid

C9H11N3O5 — CID 90424390

IUPAC4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c13-9(14)8-7(12(15)16)5-11(10-8)6-1-3-17-4-2-6/h5-6H,1-4H2,(H,13,14)
InChIKeyNCIATRUDZRXMSI-UHFFFAOYSA-N
MW241.20 g/mol
LogP0.84
Rot. Bonds3

About 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid

4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid (PubChem CID 90424390) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
PubChem CID90424390
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c13-9(14)8-7(12(15)16)5-11(10-8)6-1-3-17-4-2-6/h5-6H,1-4H2,(H,13,14)
InChIKeyNCIATRUDZRXMSI-UHFFFAOYSA-N
XLogP0.84
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 50.84
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'}

Analyze 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid 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 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid (CID 90424390) is 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid is O=C(O)c1nn(C2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid?
The InChIKey is NCIATRUDZRXMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c13-9(14)8-7(12(15)16)5-11(10-8)6-1-3-17-4-2-6/h5-6H,1-4H2,(H,13,14).
What are the key properties of 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid?
4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid has a molecular weight of 241.20 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 90424390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).