1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide

C22H21ClF3N3O3 — CID 52746436

About 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide (PubChem CID 52746436) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide
• PubChem CID: 52746436
• Molecular Formula: C22H21ClF3N3O3
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.12
• IUPAC Name: 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide
• SMILES: Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC[C@H](O)COc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C22H21ClF3N3O3/c1-14-19(20(23)29(28-14)12-15-5-3-2-4-6-15)21(31)27-11-17(30)13-32-18-9-7-16(8-10-18)22(24,25)26/h2-10,17,30H,11-13H2,1H3,(H,27,31)/t17-/m0/s1
• InChIKey: HLMIUGPOFJZXAR-KRWDZBQOSA-N
• XLogP: 4.08
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide (CID 52746436) is 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC[C@H](O)COc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide?

The InChIKey is HLMIUGPOFJZXAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c1-14-19(20(23)29(28-14)12-15-5-3-2-4-6-15)21(31)27-11-17(30)13-32-18-9-7-16(8-10-18)22(24,25)26/h2-10,17,30H,11-13H2,1H3,(H,27,31)/t17-/m0/s1.

What are the key properties of 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide?

1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 467.88 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-chloro-N-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 52746436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).