1,3,5-tris(4-fluorophenyl)-4-methylpyrazole

C22H15F3N2 — CID 19587590

IUPAC1,3,5-tris(4-fluorophenyl)-4-methylpyrazole
SMILESCc1c(-c2ccc(F)cc2)nn(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H15F3N2/c1-14-21(15-2-6-17(23)7-3-15)26-27(20-12-10-19(25)11-13-20)22(14)16-4-8-18(24)9-5-16/h2-13H,1H3
InChIKeyLCHXRZLXSCVDAG-UHFFFAOYSA-N
MW364.37 g/mol
LogP5.93
Rot. Bonds3

About 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole

1,3,5-tris(4-fluorophenyl)-4-methylpyrazole (PubChem CID 19587590) has the molecular formula C22H15F3N2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name1,3,5-tris(4-fluorophenyl)-4-methylpyrazole
PubChem CID19587590
Molecular FormulaC22H15F3N2
Molecular Weight364.37 g/mol
Exact Mass364.12
IUPAC Name1,3,5-tris(4-fluorophenyl)-4-methylpyrazole
SMILESCc1c(-c2ccc(F)cc2)nn(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H15F3N2/c1-14-21(15-2-6-17(23)7-3-15)26-27(20-12-10-19(25)11-13-20)22(14)16-4-8-18(24)9-5-16/h2-13H,1H3
InChIKeyLCHXRZLXSCVDAG-UHFFFAOYSA-N
XLogP5.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.37
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole?
The IUPAC name of 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole (CID 19587590) is 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole.
What is the SMILES notation for 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole?
The canonical SMILES for 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole is Cc1c(-c2ccc(F)cc2)nn(-c2ccc(F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole?
The InChIKey is LCHXRZLXSCVDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2/c1-14-21(15-2-6-17(23)7-3-15)26-27(20-12-10-19(25)11-13-20)22(14)16-4-8-18(24)9-5-16/h2-13H,1H3.
What are the key properties of 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole?
1,3,5-tris(4-fluorophenyl)-4-methylpyrazole has a molecular weight of 364.37 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4-fluorophenyl)-4-methylpyrazole is sourced from PubChem (CID 19587590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).