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

C24H17ClF3N3O2 — CID 68656041

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1O
InChIInChI=1S/C24H17ClF3N3O2/c1-14-6-11-17(12-21(14)32)29-23(33)16-9-7-15(8-10-16)20-13-22(24(26,27)28)30-31(20)19-5-3-2-4-18(19)25/h2-13,32H,1H3,(H,29,33)
InChIKeySJWJMMOGWUCSLC-UHFFFAOYSA-N
MW471.87 g/mol
LogP6.48
Rot. Bonds4

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

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide (PubChem CID 68656041) has the molecular formula C24H17ClF3N3O2 and a molecular weight of 471.87 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide
PubChem CID68656041
Molecular FormulaC24H17ClF3N3O2
Molecular Weight471.87 g/mol
Exact Mass471.10
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1O
InChIInChI=1S/C24H17ClF3N3O2/c1-14-6-11-17(12-21(14)32)29-23(33)16-9-7-15(8-10-16)20-13-22(24(26,27)28)30-31(20)19-5-3-2-4-18(19)25/h2-13,32H,1H3,(H,29,33)
InChIKeySJWJMMOGWUCSLC-UHFFFAOYSA-N
XLogP6.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 56.48
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-(3-hydroxy-4-methylphenyl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide (CID 68656041) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1O.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide?
The InChIKey is SJWJMMOGWUCSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O2/c1-14-6-11-17(12-21(14)32)29-23(33)16-9-7-15(8-10-16)20-13-22(24(26,27)28)30-31(20)19-5-3-2-4-18(19)25/h2-13,32H,1H3,(H,29,33).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(3-hydroxy-4-methylphenyl)benzamide has a molecular weight of 471.87 g/mol, XLogP of 6.48, 4 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-(3-hydroxy-4-methylphenyl)benzamide is sourced from PubChem (CID 68656041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).