4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide

C26H21ClF3N3O2 — CID 59631786

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide
SMILESCCOc1ccccc1CNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C26H21ClF3N3O2/c1-2-35-23-10-6-3-7-19(23)16-31-25(34)18-13-11-17(12-14-18)22-15-24(26(28,29)30)32-33(22)21-9-5-4-8-20(21)27/h3-15H,2,16H2,1H3,(H,31,34)
InChIKeyUIBBQWHKNZMYQS-UHFFFAOYSA-N
MW499.92 g/mol
LogP6.54
Rot. Bonds7

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide (PubChem CID 59631786) has the molecular formula C26H21ClF3N3O2 and a molecular weight of 499.92 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide
PubChem CID59631786
Molecular FormulaC26H21ClF3N3O2
Molecular Weight499.92 g/mol
Exact Mass499.13
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide
SMILESCCOc1ccccc1CNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C26H21ClF3N3O2/c1-2-35-23-10-6-3-7-19(23)16-31-25(34)18-13-11-17(12-14-18)22-15-24(26(28,29)30)32-33(22)21-9-5-4-8-20(21)27/h3-15H,2,16H2,1H3,(H,31,34)
InChIKeyUIBBQWHKNZMYQS-UHFFFAOYSA-N
XLogP6.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide (CID 59631786) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide is CCOc1ccccc1CNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide?
The InChIKey is UIBBQWHKNZMYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2/c1-2-35-23-10-6-3-7-19(23)16-31-25(34)18-13-11-17(12-14-18)22-15-24(26(28,29)30)32-33(22)21-9-5-4-8-20(21)27/h3-15H,2,16H2,1H3,(H,31,34).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide has a molecular weight of 499.92 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(2-ethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 59631786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).