3-nitro-1-propan-2-ylpyrazole

C6H9N3O2 — CID 19576680

IUPAC3-nitro-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc([N+](=O)[O-])n1
InChIInChI=1S/C6H9N3O2/c1-5(2)8-4-3-6(7-8)9(10)11/h3-5H,1-2H3
InChIKeyBVADIEGMRNCQSZ-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.37
Rot. Bonds2

About 3-nitro-1-propan-2-ylpyrazole

3-nitro-1-propan-2-ylpyrazole (PubChem CID 19576680) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-nitro-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-nitro-1-propan-2-ylpyrazole
PubChem CID19576680
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-nitro-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc([N+](=O)[O-])n1
InChIInChI=1S/C6H9N3O2/c1-5(2)8-4-3-6(7-8)9(10)11/h3-5H,1-2H3
InChIKeyBVADIEGMRNCQSZ-UHFFFAOYSA-N
XLogP1.37
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-propan-2-ylpyrazole?
The IUPAC name of 3-nitro-1-propan-2-ylpyrazole (CID 19576680) is 3-nitro-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-nitro-1-propan-2-ylpyrazole?
The canonical SMILES for 3-nitro-1-propan-2-ylpyrazole is CC(C)n1ccc([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-propan-2-ylpyrazole?
The InChIKey is BVADIEGMRNCQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-5(2)8-4-3-6(7-8)9(10)11/h3-5H,1-2H3.
What are the key properties of 3-nitro-1-propan-2-ylpyrazole?
3-nitro-1-propan-2-ylpyrazole has a molecular weight of 155.16 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-propan-2-ylpyrazole is sourced from PubChem (CID 19576680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).