5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole

C18H14F3N3O3 — CID 54214313

IUPAC5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N3O3/c1-11-3-6-13(7-4-11)23-14(10-17(22-23)18(19,20)21)12-5-8-16(27-2)15(9-12)24(25)26/h3-10H,1-2H3
InChIKeyPYBPREJOXGLJKY-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.78
Rot. Bonds4

About 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole

5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 54214313) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID54214313
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N3O3/c1-11-3-6-13(7-4-11)23-14(10-17(22-23)18(19,20)21)12-5-8-16(27-2)15(9-12)24(25)26/h3-10H,1-2H3
InChIKeyPYBPREJOXGLJKY-UHFFFAOYSA-N
XLogP4.78
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.78
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 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole (CID 54214313) is 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole is COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is PYBPREJOXGLJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-11-3-6-13(7-4-11)23-14(10-17(22-23)18(19,20)21)12-5-8-16(27-2)15(9-12)24(25)26/h3-10H,1-2H3.
What are the key properties of 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 377.32 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 54214313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).