3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole

C11H10FN3O3 — CID 82881970

IUPAC3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole
SMILESCn1ccc(COc2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C11H10FN3O3/c1-14-5-4-8(13-14)7-18-9-2-3-11(15(16)17)10(12)6-9/h2-6H,7H2,1H3
InChIKeyDBEWGUWVHNVWNV-UHFFFAOYSA-N
MW251.22 g/mol
LogP2.05
Rot. Bonds4

About 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole

3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole (PubChem CID 82881970) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole
PubChem CID82881970
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole
SMILESCn1ccc(COc2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C11H10FN3O3/c1-14-5-4-8(13-14)7-18-9-2-3-11(15(16)17)10(12)6-9/h2-6H,7H2,1H3
InChIKeyDBEWGUWVHNVWNV-UHFFFAOYSA-N
XLogP2.05
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 52.05
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 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole?
The IUPAC name of 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole (CID 82881970) is 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole?
The canonical SMILES for 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole is Cn1ccc(COc2ccc([N+](=O)[O-])c(F)c2)n1.
What is the InChIKey of 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole?
The InChIKey is DBEWGUWVHNVWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-14-5-4-8(13-14)7-18-9-2-3-11(15(16)17)10(12)6-9/h2-6H,7H2,1H3.
What are the key properties of 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole?
3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole has a molecular weight of 251.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole is sourced from PubChem (CID 82881970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).