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

C12H10F3N3O3 — CID 23139423

IUPAC5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C12H10F3N3O3/c1-17-9(6-11(16-17)12(13,14)15)8-5-7(18(19)20)3-4-10(8)21-2/h3-6H,1-2H3
InChIKeyXIBOOJTVKRQVNB-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.02
Rot. Bonds3

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

5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 23139423) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID23139423
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C12H10F3N3O3/c1-17-9(6-11(16-17)12(13,14)15)8-5-7(18(19)20)3-4-10(8)21-2/h3-6H,1-2H3
InChIKeyXIBOOJTVKRQVNB-UHFFFAOYSA-N
XLogP3.02
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.02
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'}

Analyze 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 23139423) is 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole is COc1ccc([N+](=O)[O-])cc1-c1cc(C(F)(F)F)nn1C.
What is the InChIKey of 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is XIBOOJTVKRQVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-17-9(6-11(16-17)12(13,14)15)8-5-7(18(19)20)3-4-10(8)21-2/h3-6H,1-2H3.
What are the key properties of 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 301.22 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 23139423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).