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

C16H10F3N3O2 — CID 23069975

IUPAC1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1cccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)15-10-14(11-5-2-1-3-6-11)21(20-15)12-7-4-8-13(9-12)22(23)24/h1-10H
InChIKeySSBIJNHSUVRKRI-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.47
Rot. Bonds3

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

1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 23069975) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID23069975
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1cccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)15-10-14(11-5-2-1-3-6-11)21(20-15)12-7-4-8-13(9-12)22(23)24/h1-10H
InChIKeySSBIJNHSUVRKRI-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 1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole (CID 23069975) is 1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1cccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)c1.
What is the InChIKey of 1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is SSBIJNHSUVRKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)15-10-14(11-5-2-1-3-6-11)21(20-15)12-7-4-8-13(9-12)22(23)24/h1-10H.
What are the key properties of 1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
1-(3-nitrophenyl)-5-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 1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 23069975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).