1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide

C27H30F6N4O6S — CID 152690994

About 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide

1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide (PubChem CID 152690994) has the molecular formula C27H30F6N4O6S and a molecular weight of 652.61 g/mol. Its IUPAC name is 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
• PubChem CID: 152690994
• Molecular Formula: C27H30F6N4O6S
• Molecular Weight: 652.61 g/mol
• Exact Mass: 652.18
• IUPAC Name: 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2nn(C(C)(C)C)c(Oc3cncc(C(O)C(F)(F)F)c3C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C27H30F6N4O6S/c1-6-44(41,42)16-9-7-15(8-10-16)18(13-38)35-23(40)21-14(2)24(37(36-21)25(3,4)5)43-19-12-34-11-17(20(19)26(28,29)30)22(39)27(31,32)33/h7-12,18,22,38-39H,6,13H2,1-5H3,(H,35,40)
• InChIKey: ZPODAANCEGECPO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 143.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide?

The IUPAC name of 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide (CID 152690994) is 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide is CCS(=O)(=O)c1ccc(C(CO)NC(=O)c2nn(C(C)(C)C)c(Oc3cncc(C(O)C(F)(F)F)c3C(F)(F)F)c2C)cc1.

What is the InChIKey of 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide?

The InChIKey is ZPODAANCEGECPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O6S/c1-6-44(41,42)16-9-7-15(8-10-16)18(13-38)35-23(40)21-14(2)24(37(36-21)25(3,4)5)43-19-12-34-11-17(20(19)26(28,29)30)22(39)27(31,32)33/h7-12,18,22,38-39H,6,13H2,1-5H3,(H,35,40).

What are the key properties of 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide?

1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide has a molecular weight of 652.61 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-methyl-5-[[5-(2,2,2-trifluoro-1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide is sourced from PubChem (CID 152690994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).