1-(4-fluorobutyl)-3-nitropyrazole

C7H10FN3O2 — CID 51000045

IUPAC1-(4-fluorobutyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(CCCCF)n1
InChIInChI=1S/C7H10FN3O2/c8-4-1-2-5-10-6-3-7(9-10)11(12)13/h3,6H,1-2,4-5H2
InChIKeyZLHGZHCWYSPHIF-UHFFFAOYSA-N
MW187.17 g/mol
LogP1.54
Rot. Bonds5

About 1-(4-fluorobutyl)-3-nitropyrazole

1-(4-fluorobutyl)-3-nitropyrazole (PubChem CID 51000045) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is 1-(4-fluorobutyl)-3-nitropyrazole.

Molecular Properties

Compound Name1-(4-fluorobutyl)-3-nitropyrazole
PubChem CID51000045
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Name1-(4-fluorobutyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(CCCCF)n1
InChIInChI=1S/C7H10FN3O2/c8-4-1-2-5-10-6-3-7(9-10)11(12)13/h3,6H,1-2,4-5H2
InChIKeyZLHGZHCWYSPHIF-UHFFFAOYSA-N
XLogP1.54
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobutyl)-3-nitropyrazole?
The IUPAC name of 1-(4-fluorobutyl)-3-nitropyrazole (CID 51000045) is 1-(4-fluorobutyl)-3-nitropyrazole.
What is the SMILES notation for 1-(4-fluorobutyl)-3-nitropyrazole?
The canonical SMILES for 1-(4-fluorobutyl)-3-nitropyrazole is O=[N+]([O-])c1ccn(CCCCF)n1.
What is the InChIKey of 1-(4-fluorobutyl)-3-nitropyrazole?
The InChIKey is ZLHGZHCWYSPHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c8-4-1-2-5-10-6-3-7(9-10)11(12)13/h3,6H,1-2,4-5H2.
What are the key properties of 1-(4-fluorobutyl)-3-nitropyrazole?
1-(4-fluorobutyl)-3-nitropyrazole has a molecular weight of 187.17 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobutyl)-3-nitropyrazole is sourced from PubChem (CID 51000045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).