5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole

C11H10FN3O3 — CID 2807349

IUPAC5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
SMILESCc1nn(C)c(Oc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10FN3O3/c1-7-10(15(16)17)11(14(2)13-7)18-9-5-3-8(12)4-6-9/h3-6H,1-2H3
InChIKeyIILWPPLCJITCOI-UHFFFAOYSA-N
MW251.22 g/mol
LogP2.57
Rot. Bonds3

About 5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole

5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole (PubChem CID 2807349) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
PubChem CID2807349
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
SMILESCc1nn(C)c(Oc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10FN3O3/c1-7-10(15(16)17)11(14(2)13-7)18-9-5-3-8(12)4-6-9/h3-6H,1-2H3
InChIKeyIILWPPLCJITCOI-UHFFFAOYSA-N
XLogP2.57
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 52.57
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-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole?
The IUPAC name of 5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole (CID 2807349) is 5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole.
What is the SMILES notation for 5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole?
The canonical SMILES for 5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole is Cc1nn(C)c(Oc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole?
The InChIKey is IILWPPLCJITCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-7-10(15(16)17)11(14(2)13-7)18-9-5-3-8(12)4-6-9/h3-6H,1-2H3.
What are the key properties of 5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole?
5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole has a molecular weight of 251.22 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole is sourced from PubChem (CID 2807349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).