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

C18H14F3N3O2 — CID 22086569

IUPAC5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14F3N3O2/c1-11-3-7-14(8-4-11)23-16(10-17(22-23)18(19,20)21)13-6-5-12(2)15(9-13)24(25)26/h3-10H,1-2H3
InChIKeyIJCSNKDLUHRALT-UHFFFAOYSA-N
MW361.32 g/mol
LogP5.08
Rot. Bonds3

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

5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 22086569) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID22086569
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14F3N3O2/c1-11-3-7-14(8-4-11)23-16(10-17(22-23)18(19,20)21)13-6-5-12(2)15(9-13)24(25)26/h3-10H,1-2H3
InChIKeyIJCSNKDLUHRALT-UHFFFAOYSA-N
XLogP5.08
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole (CID 22086569) is 5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole is Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is IJCSNKDLUHRALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-11-3-7-14(8-4-11)23-16(10-17(22-23)18(19,20)21)13-6-5-12(2)15(9-13)24(25)26/h3-10H,1-2H3.
What are the key properties of 5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole?
5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 361.32 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22086569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).