3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole

C22H13F5N2 — CID 44582017

IUPAC3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C22H13F5N2/c23-17-8-4-14(5-9-17)20-13-21(15-6-10-18(24)11-7-15)29(28-20)19-3-1-2-16(12-19)22(25,26)27/h1-13H
InChIKeyLXOVAVCSRGJJCE-UHFFFAOYSA-N
MW400.35 g/mol
LogP6.50
Rot. Bonds3

About 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole

3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 44582017) has the molecular formula C22H13F5N2 and a molecular weight of 400.35 g/mol. Its IUPAC name is 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID44582017
Molecular FormulaC22H13F5N2
Molecular Weight400.35 g/mol
Exact Mass400.10
IUPAC Name3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C22H13F5N2/c23-17-8-4-14(5-9-17)20-13-21(15-6-10-18(24)11-7-15)29(28-20)19-3-1-2-16(12-19)22(25,26)27/h1-13H
InChIKeyLXOVAVCSRGJJCE-UHFFFAOYSA-N
XLogP6.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole (CID 44582017) is 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole is Fc1ccc(-c2cc(-c3ccc(F)cc3)n(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is LXOVAVCSRGJJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2/c23-17-8-4-14(5-9-17)20-13-21(15-6-10-18(24)11-7-15)29(28-20)19-3-1-2-16(12-19)22(25,26)27/h1-13H.
What are the key properties of 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole?
3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 400.35 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 44582017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).