5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole

C8H10F2N4O2 — CID 86661232

IUPAC5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole
SMILESCn1nc([N+](=O)[O-])cc1CN1CC(F)(F)C1
InChIInChI=1S/C8H10F2N4O2/c1-12-6(2-7(11-12)14(15)16)3-13-4-8(9,10)5-13/h2H,3-5H2,1H3
InChIKeyBQTRZAOKSPIRAQ-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.78
Rot. Bonds3

About 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole

5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole (PubChem CID 86661232) has the molecular formula C8H10F2N4O2 and a molecular weight of 232.19 g/mol. Its IUPAC name is 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole.

Molecular Properties

Compound Name5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole
PubChem CID86661232
Molecular FormulaC8H10F2N4O2
Molecular Weight232.19 g/mol
Exact Mass232.08
IUPAC Name5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole
SMILESCn1nc([N+](=O)[O-])cc1CN1CC(F)(F)C1
InChIInChI=1S/C8H10F2N4O2/c1-12-6(2-7(11-12)14(15)16)3-13-4-8(9,10)5-13/h2H,3-5H2,1H3
InChIKeyBQTRZAOKSPIRAQ-UHFFFAOYSA-N
XLogP0.78
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole?
The IUPAC name of 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole (CID 86661232) is 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole.
What is the SMILES notation for 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole?
The canonical SMILES for 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole is Cn1nc([N+](=O)[O-])cc1CN1CC(F)(F)C1.
What is the InChIKey of 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole?
The InChIKey is BQTRZAOKSPIRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N4O2/c1-12-6(2-7(11-12)14(15)16)3-13-4-8(9,10)5-13/h2H,3-5H2,1H3.
What are the key properties of 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole?
5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole has a molecular weight of 232.19 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoroazetidin-1-yl)methyl]-1-methyl-3-nitropyrazole is sourced from PubChem (CID 86661232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).