4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide

C21H20F3N3O — CID 10318028

IUPAC4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H20F3N3O/c1-2-3-4-14-5-7-15(8-6-14)18-13-19(21(22,23)24)26-27(18)17-11-9-16(10-12-17)20(25)28/h5-13H,2-4H2,1H3,(H2,25,28)
InChIKeyWNDFGWGYJHLBOW-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.00
Rot. Bonds6

About 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide

4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 10318028) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID10318028
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C21H20F3N3O/c1-2-3-4-14-5-7-15(8-6-14)18-13-19(21(22,23)24)26-27(18)17-11-9-16(10-12-17)20(25)28/h5-13H,2-4H2,1H3,(H2,25,28)
InChIKeyWNDFGWGYJHLBOW-UHFFFAOYSA-N
XLogP5.00
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 10318028) is 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide is CCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is WNDFGWGYJHLBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-2-3-4-14-5-7-15(8-6-14)18-13-19(21(22,23)24)26-27(18)17-11-9-16(10-12-17)20(25)28/h5-13H,2-4H2,1H3,(H2,25,28).
What are the key properties of 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 387.41 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-butylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 10318028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).