4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide

C25H20F3N3O — CID 10252407

IUPAC4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCc1cc(C)cc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(C(N)=O)cc3)cc2)c1
InChIInChI=1S/C25H20F3N3O/c1-15-11-16(2)13-20(12-15)17-3-5-18(6-4-17)22-14-23(25(26,27)28)30-31(22)21-9-7-19(8-10-21)24(29)32/h3-14H,1-2H3,(H2,29,32)
InChIKeyIFECHLQKAMNCEH-UHFFFAOYSA-N
MW435.45 g/mol
LogP5.94
Rot. Bonds4

About 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide

4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 10252407) has the molecular formula C25H20F3N3O and a molecular weight of 435.45 g/mol. Its IUPAC name is 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID10252407
Molecular FormulaC25H20F3N3O
Molecular Weight435.45 g/mol
Exact Mass435.16
IUPAC Name4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCc1cc(C)cc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(C(N)=O)cc3)cc2)c1
InChIInChI=1S/C25H20F3N3O/c1-15-11-16(2)13-20(12-15)17-3-5-18(6-4-17)22-14-23(25(26,27)28)30-31(22)21-9-7-19(8-10-21)24(29)32/h3-14H,1-2H3,(H2,29,32)
InChIKeyIFECHLQKAMNCEH-UHFFFAOYSA-N
XLogP5.94
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.45
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 10252407) is 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide is Cc1cc(C)cc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(C(N)=O)cc3)cc2)c1.
What is the InChIKey of 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is IFECHLQKAMNCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O/c1-15-11-16(2)13-20(12-15)17-3-5-18(6-4-17)22-14-23(25(26,27)28)30-31(22)21-9-7-19(8-10-21)24(29)32/h3-14H,1-2H3,(H2,29,32).
What are the key properties of 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 435.45 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(3,5-dimethylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 10252407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).