3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid

C26H28F3N5O5S — CID 67409563

About 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid

3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 67409563) has the molecular formula C26H28F3N5O5S and a molecular weight of 579.60 g/mol. Its IUPAC name is 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid
• PubChem CID: 67409563
• Molecular Formula: C26H28F3N5O5S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.18
• IUPAC Name: 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid
• SMILES: CC(C)c1ccc(CNC(=O)C2CN(c3cc(C(=O)O)[nH]n3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C26H28F3N5O5S/c1-16(2)18-5-3-17(4-6-18)14-30-24(35)22-15-33(23-13-21(25(36)37)31-32-23)11-12-34(22)40(38,39)20-9-7-19(8-10-20)26(27,28)29/h3-10,13,16,22H,11-12,14-15H2,1-2H3,(H,30,35)(H,31,32)(H,36,37)
• InChIKey: WUHNZWGJCJFBCJ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 135.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid (CID 67409563) is 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid is CC(C)c1ccc(CNC(=O)C2CN(c3cc(C(=O)O)[nH]n3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid?

The InChIKey is WUHNZWGJCJFBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5S/c1-16(2)18-5-3-17(4-6-18)14-30-24(35)22-15-33(23-13-21(25(36)37)31-32-23)11-12-34(22)40(38,39)20-9-7-19(8-10-20)26(27,28)29/h3-10,13,16,22H,11-12,14-15H2,1-2H3,(H,30,35)(H,31,32)(H,36,37).

What are the key properties of 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid?

3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 579.60 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 67409563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).