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

C16H10F3N3O2 — CID 11522819

IUPAC5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)15-10-14(11-6-8-13(9-7-11)22(23)24)21(20-15)12-4-2-1-3-5-12/h1-10H
InChIKeyIBPNXRSOXWLAIT-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.47
Rot. Bonds3

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

5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 11522819) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID11522819
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)15-10-14(11-6-8-13(9-7-11)22(23)24)21(20-15)12-4-2-1-3-5-12/h1-10H
InChIKeyIBPNXRSOXWLAIT-UHFFFAOYSA-N
XLogP4.47
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.47
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-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole (CID 11522819) is 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is IBPNXRSOXWLAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)15-10-14(11-6-8-13(9-7-11)22(23)24)21(20-15)12-4-2-1-3-5-12/h1-10H.
What are the key properties of 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole?
5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 333.27 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 11522819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).