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

C11H8F3N3O3 — CID 154312045

IUPAC1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8F3N3O3/c1-16-10(6-9(15-16)11(12,13)14)20-8-4-2-3-7(5-8)17(18)19/h2-6H,1H3
InChIKeyBZLNYAHIWIHBIP-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.14
Rot. Bonds3

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

1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole (PubChem CID 154312045) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole
PubChem CID154312045
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8F3N3O3/c1-16-10(6-9(15-16)11(12,13)14)20-8-4-2-3-7(5-8)17(18)19/h2-6H,1H3
InChIKeyBZLNYAHIWIHBIP-UHFFFAOYSA-N
XLogP3.14
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.14
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 1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole (CID 154312045) is 1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole?
The InChIKey is BZLNYAHIWIHBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c1-16-10(6-9(15-16)11(12,13)14)20-8-4-2-3-7(5-8)17(18)19/h2-6H,1H3.
What are the key properties of 1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole?
1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole has a molecular weight of 287.20 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 154312045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).