3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide

C23H14F5N3O2 — CID 57246370

IUPAC3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)n1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H14F5N3O2/c24-16-5-1-14(2-6-16)20-13-31(30-21(20)15-3-7-17(25)8-4-15)22(32)29-18-9-11-19(12-10-18)33-23(26,27)28/h1-13H,(H,29,32)
InChIKeyICKRZBMZZXLVRG-UHFFFAOYSA-N
MW459.37 g/mol
LogP6.47
Rot. Bonds4

About 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide

3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide (PubChem CID 57246370) has the molecular formula C23H14F5N3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide
PubChem CID57246370
Molecular FormulaC23H14F5N3O2
Molecular Weight459.37 g/mol
Exact Mass459.10
IUPAC Name3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)n1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H14F5N3O2/c24-16-5-1-14(2-6-16)20-13-31(30-21(20)15-3-7-17(25)8-4-15)22(32)29-18-9-11-19(12-10-18)33-23(26,27)28/h1-13H,(H,29,32)
InChIKeyICKRZBMZZXLVRG-UHFFFAOYSA-N
XLogP6.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide?
The IUPAC name of 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide (CID 57246370) is 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide.
What is the SMILES notation for 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide?
The canonical SMILES for 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)n1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide?
The InChIKey is ICKRZBMZZXLVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5N3O2/c24-16-5-1-14(2-6-16)20-13-31(30-21(20)15-3-7-17(25)8-4-15)22(32)29-18-9-11-19(12-10-18)33-23(26,27)28/h1-13H,(H,29,32).
What are the key properties of 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide?
3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide has a molecular weight of 459.37 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 57246370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).