3-nitro-1-propylpyrazole

C6H9N3O2 — CID 19616496

IUPAC3-nitro-1-propylpyrazole
SMILESCCCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C6H9N3O2/c1-2-4-8-5-3-6(7-8)9(10)11/h3,5H,2,4H2,1H3
InChIKeyBXOIIAJTJVXWAH-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.20
Rot. Bonds3

About 3-nitro-1-propylpyrazole

3-nitro-1-propylpyrazole (PubChem CID 19616496) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-nitro-1-propylpyrazole.

Molecular Properties

Compound Name3-nitro-1-propylpyrazole
PubChem CID19616496
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-nitro-1-propylpyrazole
SMILESCCCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C6H9N3O2/c1-2-4-8-5-3-6(7-8)9(10)11/h3,5H,2,4H2,1H3
InChIKeyBXOIIAJTJVXWAH-UHFFFAOYSA-N
XLogP1.20
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.20
H-Bond Donors ≤ 50
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 3-nitro-1-propylpyrazole 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 3-nitro-1-propylpyrazole?
The IUPAC name of 3-nitro-1-propylpyrazole (CID 19616496) is 3-nitro-1-propylpyrazole.
What is the SMILES notation for 3-nitro-1-propylpyrazole?
The canonical SMILES for 3-nitro-1-propylpyrazole is CCCn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-propylpyrazole?
The InChIKey is BXOIIAJTJVXWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-2-4-8-5-3-6(7-8)9(10)11/h3,5H,2,4H2,1H3.
What are the key properties of 3-nitro-1-propylpyrazole?
3-nitro-1-propylpyrazole has a molecular weight of 155.16 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-propylpyrazole is sourced from PubChem (CID 19616496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).