1-(2-fluoro-2,2-dinitroethyl)pyrazole

C5H5FN4O4 — CID 166001535

IUPAC1-(2-fluoro-2,2-dinitroethyl)pyrazole
SMILESO=[N+]([O-])C(F)(Cn1cccn1)[N+](=O)[O-]
InChIInChI=1S/C5H5FN4O4/c6-5(9(11)12,10(13)14)4-8-3-1-2-7-8/h1-3H,4H2
InChIKeyRXKQPZONUGKYKV-UHFFFAOYSA-N
MW204.12 g/mol
LogP0.06
Rot. Bonds4

About 1-(2-fluoro-2,2-dinitroethyl)pyrazole

1-(2-fluoro-2,2-dinitroethyl)pyrazole (PubChem CID 166001535) has the molecular formula C5H5FN4O4 and a molecular weight of 204.12 g/mol. Its IUPAC name is 1-(2-fluoro-2,2-dinitroethyl)pyrazole.

Molecular Properties

Compound Name1-(2-fluoro-2,2-dinitroethyl)pyrazole
PubChem CID166001535
Molecular FormulaC5H5FN4O4
Molecular Weight204.12 g/mol
Exact Mass204.03
IUPAC Name1-(2-fluoro-2,2-dinitroethyl)pyrazole
SMILESO=[N+]([O-])C(F)(Cn1cccn1)[N+](=O)[O-]
InChIInChI=1S/C5H5FN4O4/c6-5(9(11)12,10(13)14)4-8-3-1-2-7-8/h1-3H,4H2
InChIKeyRXKQPZONUGKYKV-UHFFFAOYSA-N
XLogP0.06
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.12
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(2-fluoro-2,2-dinitroethyl)pyrazole?
The IUPAC name of 1-(2-fluoro-2,2-dinitroethyl)pyrazole (CID 166001535) is 1-(2-fluoro-2,2-dinitroethyl)pyrazole.
What is the SMILES notation for 1-(2-fluoro-2,2-dinitroethyl)pyrazole?
The canonical SMILES for 1-(2-fluoro-2,2-dinitroethyl)pyrazole is O=[N+]([O-])C(F)(Cn1cccn1)[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoro-2,2-dinitroethyl)pyrazole?
The InChIKey is RXKQPZONUGKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FN4O4/c6-5(9(11)12,10(13)14)4-8-3-1-2-7-8/h1-3H,4H2.
What are the key properties of 1-(2-fluoro-2,2-dinitroethyl)pyrazole?
1-(2-fluoro-2,2-dinitroethyl)pyrazole has a molecular weight of 204.12 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-2,2-dinitroethyl)pyrazole is sourced from PubChem (CID 166001535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).