5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole

C12H12FN3O3 — CID 133376802

IUPAC5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
SMILESCc1cc(Oc2c([N+](=O)[O-])c(C)nn2C)ccc1F
InChIInChI=1S/C12H12FN3O3/c1-7-6-9(4-5-10(7)13)19-12-11(16(17)18)8(2)14-15(12)3/h4-6H,1-3H3
InChIKeyJAVTXEHBTHLSBM-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.88
Rot. Bonds3

About 5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole

5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole (PubChem CID 133376802) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
PubChem CID133376802
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
SMILESCc1cc(Oc2c([N+](=O)[O-])c(C)nn2C)ccc1F
InChIInChI=1S/C12H12FN3O3/c1-7-6-9(4-5-10(7)13)19-12-11(16(17)18)8(2)14-15(12)3/h4-6H,1-3H3
InChIKeyJAVTXEHBTHLSBM-UHFFFAOYSA-N
XLogP2.88
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.88
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-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole?
The IUPAC name of 5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole (CID 133376802) is 5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole.
What is the SMILES notation for 5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole?
The canonical SMILES for 5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole is Cc1cc(Oc2c([N+](=O)[O-])c(C)nn2C)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole?
The InChIKey is JAVTXEHBTHLSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7-6-9(4-5-10(7)13)19-12-11(16(17)18)8(2)14-15(12)3/h4-6H,1-3H3.
What are the key properties of 5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole?
5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole has a molecular weight of 265.24 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-4-nitropyrazole is sourced from PubChem (CID 133376802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).