5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

C16H9ClF3N3O2 — CID 10451628

IUPAC5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H9ClF3N3O2/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)21-22(14)12-5-7-13(8-6-12)23(24)25/h1-9H
InChIKeyCHZXVJXTLCEZIK-UHFFFAOYSA-N
MW367.71 g/mol
LogP5.12
Rot. Bonds3

About 5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 10451628) has the molecular formula C16H9ClF3N3O2 and a molecular weight of 367.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID10451628
Molecular FormulaC16H9ClF3N3O2
Molecular Weight367.71 g/mol
Exact Mass367.03
IUPAC Name5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H9ClF3N3O2/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)21-22(14)12-5-7-13(8-6-12)23(24)25/h1-9H
InChIKeyCHZXVJXTLCEZIK-UHFFFAOYSA-N
XLogP5.12
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 55.12
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-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (CID 10451628) is 5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is CHZXVJXTLCEZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O2/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)21-22(14)12-5-7-13(8-6-12)23(24)25/h1-9H.
What are the key properties of 5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 367.71 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 10451628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).