3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide

C18H21ClF3N3O2 — CID 19554158

About 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide (PubChem CID 19554158) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
• PubChem CID: 19554158
• Molecular Formula: C18H21ClF3N3O2
• Molecular Weight: 403.83 g/mol
• Exact Mass: 403.13
• IUPAC Name: 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
• SMILES: Cc1cc(O)c(C(C)C)cc1NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C
• InChI: InChI=1S/C18H21ClF3N3O2/c1-9(2)12-8-13(10(3)7-14(12)26)23-15(27)5-6-25-11(4)16(19)17(24-25)18(20,21)22/h7-9,26H,5-6H2,1-4H3,(H,23,27)
• InChIKey: CLVCWCBBMJBVDR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.83
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide?

The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide (CID 19554158) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide.

What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide?

The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide is Cc1cc(O)c(C(C)C)cc1NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C.

What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide?

The InChIKey is CLVCWCBBMJBVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O2/c1-9(2)12-8-13(10(3)7-14(12)26)23-15(27)5-6-25-11(4)16(19)17(24-25)18(20,21)22/h7-9,26H,5-6H2,1-4H3,(H,23,27).

What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide?

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide has a molecular weight of 403.83 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 19554158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).