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

C25H19ClF3N3O2 — CID 59632553

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)ccc1O
InChIInChI=1S/C25H19ClF3N3O2/c1-15-12-16(6-11-22(15)33)14-30-24(34)18-9-7-17(8-10-18)21-13-23(25(27,28)29)31-32(21)20-5-3-2-4-19(20)26/h2-13,33H,14H2,1H3,(H,30,34)
InChIKeyXERJGSQFFIICLX-UHFFFAOYSA-N
MW485.89 g/mol
LogP6.16
Rot. Bonds5

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

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide (PubChem CID 59632553) has the molecular formula C25H19ClF3N3O2 and a molecular weight of 485.89 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide
PubChem CID59632553
Molecular FormulaC25H19ClF3N3O2
Molecular Weight485.89 g/mol
Exact Mass485.11
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)ccc1O
InChIInChI=1S/C25H19ClF3N3O2/c1-15-12-16(6-11-22(15)33)14-30-24(34)18-9-7-17(8-10-18)21-13-23(25(27,28)29)31-32(21)20-5-3-2-4-19(20)26/h2-13,33H,14H2,1H3,(H,30,34)
InChIKeyXERJGSQFFIICLX-UHFFFAOYSA-N
XLogP6.16
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.89
LogP ≤ 56.16
H-Bond Donors ≤ 52
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-[(4-hydroxy-3-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide (CID 59632553) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide is Cc1cc(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)ccc1O.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide?
The InChIKey is XERJGSQFFIICLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2/c1-15-12-16(6-11-22(15)33)14-30-24(34)18-9-7-17(8-10-18)21-13-23(25(27,28)29)31-32(21)20-5-3-2-4-19(20)26/h2-13,33H,14H2,1H3,(H,30,34).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(4-hydroxy-3-methylphenyl)methyl]benzamide has a molecular weight of 485.89 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 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-[(4-hydroxy-3-methylphenyl)methyl]benzamide is sourced from PubChem (CID 59632553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).