1-(5,5-difluorohexyl)-4-nitropyrazole

C9H13F2N3O2 — CID 66928574

IUPAC1-(5,5-difluorohexyl)-4-nitropyrazole
SMILESCC(F)(F)CCCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H13F2N3O2/c1-9(10,11)4-2-3-5-13-7-8(6-12-13)14(15)16/h6-7H,2-5H2,1H3
InChIKeyVCOLJXHYTXNIAM-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.62
Rot. Bonds6

About 1-(5,5-difluorohexyl)-4-nitropyrazole

1-(5,5-difluorohexyl)-4-nitropyrazole (PubChem CID 66928574) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 1-(5,5-difluorohexyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(5,5-difluorohexyl)-4-nitropyrazole
PubChem CID66928574
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name1-(5,5-difluorohexyl)-4-nitropyrazole
SMILESCC(F)(F)CCCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H13F2N3O2/c1-9(10,11)4-2-3-5-13-7-8(6-12-13)14(15)16/h6-7H,2-5H2,1H3
InChIKeyVCOLJXHYTXNIAM-UHFFFAOYSA-N
XLogP2.62
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.62
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-(5,5-difluorohexyl)-4-nitropyrazole?
The IUPAC name of 1-(5,5-difluorohexyl)-4-nitropyrazole (CID 66928574) is 1-(5,5-difluorohexyl)-4-nitropyrazole.
What is the SMILES notation for 1-(5,5-difluorohexyl)-4-nitropyrazole?
The canonical SMILES for 1-(5,5-difluorohexyl)-4-nitropyrazole is CC(F)(F)CCCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(5,5-difluorohexyl)-4-nitropyrazole?
The InChIKey is VCOLJXHYTXNIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-9(10,11)4-2-3-5-13-7-8(6-12-13)14(15)16/h6-7H,2-5H2,1H3.
What are the key properties of 1-(5,5-difluorohexyl)-4-nitropyrazole?
1-(5,5-difluorohexyl)-4-nitropyrazole has a molecular weight of 233.22 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-difluorohexyl)-4-nitropyrazole is sourced from PubChem (CID 66928574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).