N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H14F4N4O2 — CID 126665864

IUPACN-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(F)cc(C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C25H14F4N4O2/c26-18-10-17(23(34)16-6-2-1-3-7-16)11-19(12-18)31-24(35)21-13-22(25(27,28)29)32-33(21)20-8-4-5-15(9-20)14-30/h1-13H,(H,31,35)
InChIKeySPXMRHMAJWDTFV-UHFFFAOYSA-N
MW478.41 g/mol
LogP5.39
Rot. Bonds5

About N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665864) has the molecular formula C25H14F4N4O2 and a molecular weight of 478.41 g/mol. Its IUPAC name is N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665864
Molecular FormulaC25H14F4N4O2
Molecular Weight478.41 g/mol
Exact Mass478.11
IUPAC NameN-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(F)cc(C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C25H14F4N4O2/c26-18-10-17(23(34)16-6-2-1-3-7-16)11-19(12-18)31-24(35)21-13-22(25(27,28)29)32-33(21)20-8-4-5-15(9-20)14-30/h1-13H,(H,31,35)
InChIKeySPXMRHMAJWDTFV-UHFFFAOYSA-N
XLogP5.39
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665864) is N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(F)cc(C(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SPXMRHMAJWDTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F4N4O2/c26-18-10-17(23(34)16-6-2-1-3-7-16)11-19(12-18)31-24(35)21-13-22(25(27,28)29)32-33(21)20-8-4-5-15(9-20)14-30/h1-13H,(H,31,35).
What are the key properties of N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 478.41 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).