4-nitro-1-octylpyrazole

C11H19N3O2 — CID 50999936

IUPAC4-nitro-1-octylpyrazole
SMILESCCCCCCCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H19N3O2/c1-2-3-4-5-6-7-8-13-10-11(9-12-13)14(15)16/h9-10H,2-8H2,1H3
InChIKeyPZFQXDAQPKNXII-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.15
Rot. Bonds8

About 4-nitro-1-octylpyrazole

4-nitro-1-octylpyrazole (PubChem CID 50999936) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-nitro-1-octylpyrazole.

Molecular Properties

Compound Name4-nitro-1-octylpyrazole
PubChem CID50999936
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name4-nitro-1-octylpyrazole
SMILESCCCCCCCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H19N3O2/c1-2-3-4-5-6-7-8-13-10-11(9-12-13)14(15)16/h9-10H,2-8H2,1H3
InChIKeyPZFQXDAQPKNXII-UHFFFAOYSA-N
XLogP3.15
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-nitropyrazole
CID 50999673
4-nitro-1-(5-pyrazol-1-ylpentyl)pyrazole
CID 154229757
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
4-nitro-1-[(2S)-octan-2-yl]pyrazole
CID 95656813
N-(4-acetamidophenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 1259508
2-ethyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
CID 77102383
1-[4-(2-chlorophenoxy)butyl]-4-nitropyrazole
CID 50999725

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-octylpyrazole?
The IUPAC name of 4-nitro-1-octylpyrazole (CID 50999936) is 4-nitro-1-octylpyrazole.
What is the SMILES notation for 4-nitro-1-octylpyrazole?
The canonical SMILES for 4-nitro-1-octylpyrazole is CCCCCCCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-nitro-1-octylpyrazole?
The InChIKey is PZFQXDAQPKNXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-2-3-4-5-6-7-8-13-10-11(9-12-13)14(15)16/h9-10H,2-8H2,1H3.
What are the key properties of 4-nitro-1-octylpyrazole?
4-nitro-1-octylpyrazole has a molecular weight of 225.29 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-octylpyrazole is sourced from PubChem (CID 50999936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).