5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole

C12H10F3N3O4 — CID 19067688

IUPAC5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc([N+](=O)[O-])c(Oc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C12H10F3N3O4/c1-17-11(6-10(16-17)12(13,14)15)22-9-5-7(21-2)3-4-8(9)18(19)20/h3-6H,1-2H3
InChIKeyYEISBBYANGWUSX-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.15
Rot. Bonds4

About 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole

5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 19067688) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID19067688
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc([N+](=O)[O-])c(Oc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C12H10F3N3O4/c1-17-11(6-10(16-17)12(13,14)15)22-9-5-7(21-2)3-4-8(9)18(19)20/h3-6H,1-2H3
InChIKeyYEISBBYANGWUSX-UHFFFAOYSA-N
XLogP3.15
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol
CID 15017281
5-Trifluoromethyl-4-chloro-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15017285
Ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 15017286
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide
CID 15017287
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 15017289
3-(3-Methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
CID 15735342
5-Difluoromethyl-4-methyl-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15735343
Butyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 17845016
4-Methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyaniline
CID 19067685
4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775930
Ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786316
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-5-methyl-1-(trifluoromethyl)pyrazole
CID 19786317

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole (CID 19067688) is 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole is COc1ccc([N+](=O)[O-])c(Oc2cc(C(F)(F)F)nn2C)c1.
What is the InChIKey of 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is YEISBBYANGWUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-17-11(6-10(16-17)12(13,14)15)22-9-5-7(21-2)3-4-8(9)18(19)20/h3-6H,1-2H3.
What are the key properties of 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 317.22 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19067688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).