1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole

C9H12F2N4O2 — CID 118288769

IUPAC1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CCN1CC(F)(F)C1
InChIInChI=1S/C9H12F2N4O2/c1-7-8(15(16)17)4-12-14(7)3-2-13-5-9(10,11)6-13/h4H,2-3,5-6H2,1H3
InChIKeyFERDGCXQAYQGIO-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.05
Rot. Bonds4

About 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole

1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole (PubChem CID 118288769) has the molecular formula C9H12F2N4O2 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole
PubChem CID118288769
Molecular FormulaC9H12F2N4O2
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CCN1CC(F)(F)C1
InChIInChI=1S/C9H12F2N4O2/c1-7-8(15(16)17)4-12-14(7)3-2-13-5-9(10,11)6-13/h4H,2-3,5-6H2,1H3
InChIKeyFERDGCXQAYQGIO-UHFFFAOYSA-N
XLogP1.05
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.05
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 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole?
The IUPAC name of 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole (CID 118288769) is 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole.
What is the SMILES notation for 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole?
The canonical SMILES for 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole is Cc1c([N+](=O)[O-])cnn1CCN1CC(F)(F)C1.
What is the InChIKey of 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole?
The InChIKey is FERDGCXQAYQGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O2/c1-7-8(15(16)17)4-12-14(7)3-2-13-5-9(10,11)6-13/h4H,2-3,5-6H2,1H3.
What are the key properties of 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole?
1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole has a molecular weight of 246.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoroazetidin-1-yl)ethyl]-5-methyl-4-nitropyrazole is sourced from PubChem (CID 118288769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).