N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

C27H28F3N5O — CID 55759911

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (PubChem CID 55759911) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
• PubChem CID: 55759911
• Molecular Formula: C27H28F3N5O
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
• SMILES: Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C
• InChI: InChI=1S/C27H28F3N5O/c1-17-24(20(4)35(33-17)23-12-8-11-22(13-23)27(28,29)30)14-26(36)31-15-25-18(2)32-34(19(25)3)16-21-9-6-5-7-10-21/h5-13H,14-16H2,1-4H3,(H,31,36)
• InChIKey: VKUUHYCZFFHWLO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?

The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (CID 55759911) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.

What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?

The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C.

What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?

The InChIKey is VKUUHYCZFFHWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-17-24(20(4)35(33-17)23-12-8-11-22(13-23)27(28,29)30)14-26(36)31-15-25-18(2)32-34(19(25)3)16-21-9-6-5-7-10-21/h5-13H,14-16H2,1-4H3,(H,31,36).

What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide has a molecular weight of 495.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 55759911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).