4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile

C30H27F3N6O3 — CID 91219564

About 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile

4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91219564) has the molecular formula C30H27F3N6O3 and a molecular weight of 576.58 g/mol. Its IUPAC name is 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 91219564
• Molecular Formula: C30H27F3N6O3
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.21
• IUPAC Name: 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)(C)c1cc(C(=O)N2CC3CC2c2c(O)n(-c4ccc(C#N)c(C(F)(F)F)c4)c(=O)n23)n(Cc2ccccc2)n1
• InChI: InChI=1S/C30H27F3N6O3/c1-29(2,3)24-13-23(37(35-24)15-17-7-5-4-6-8-17)26(40)36-16-20-12-22(36)25-27(41)39(28(42)38(20)25)19-10-9-18(14-34)21(11-19)30(31,32)33/h4-11,13,20,22,41H,12,15-16H2,1-3H3
• InChIKey: RBVJDYDESPTVII-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 109.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile (CID 91219564) is 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C)c1cc(C(=O)N2CC3CC2c2c(O)n(-c4ccc(C#N)c(C(F)(F)F)c4)c(=O)n23)n(Cc2ccccc2)n1.

What is the InChIKey of 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is RBVJDYDESPTVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O3/c1-29(2,3)24-13-23(37(35-24)15-17-7-5-4-6-8-17)26(40)36-16-20-12-22(36)25-27(41)39(28(42)38(20)25)19-10-9-18(14-34)21(11-19)30(31,32)33/h4-11,13,20,22,41H,12,15-16H2,1-3H3.

What are the key properties of 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile?

4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 576.58 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91219564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).