4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole

C10H8FN3O3 — CID 86816262

IUPAC4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole
SMILESCn1cc(Oc2ccc([N+](=O)[O-])cc2F)cn1
InChIInChI=1S/C10H8FN3O3/c1-13-6-8(5-12-13)17-10-3-2-7(14(15)16)4-9(10)11/h2-6H,1H3
InChIKeyNBLGNECOKJLJCY-UHFFFAOYSA-N
MW237.19 g/mol
LogP2.26
Rot. Bonds3

About 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole

4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole (PubChem CID 86816262) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole
PubChem CID86816262
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole
SMILESCn1cc(Oc2ccc([N+](=O)[O-])cc2F)cn1
InChIInChI=1S/C10H8FN3O3/c1-13-6-8(5-12-13)17-10-3-2-7(14(15)16)4-9(10)11/h2-6H,1H3
InChIKeyNBLGNECOKJLJCY-UHFFFAOYSA-N
XLogP2.26
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 52.26
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 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole?
The IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole (CID 86816262) is 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole.
What is the SMILES notation for 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole?
The canonical SMILES for 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole is Cn1cc(Oc2ccc([N+](=O)[O-])cc2F)cn1.
What is the InChIKey of 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole?
The InChIKey is NBLGNECOKJLJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c1-13-6-8(5-12-13)17-10-3-2-7(14(15)16)4-9(10)11/h2-6H,1H3.
What are the key properties of 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole?
4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole has a molecular weight of 237.19 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazole is sourced from PubChem (CID 86816262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).