1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide

C26H32F3N5O5S — CID 151877468

About 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide

1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide (PubChem CID 151877468) has the molecular formula C26H32F3N5O5S and a molecular weight of 583.63 g/mol. Its IUPAC name is 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
• PubChem CID: 151877468
• Molecular Formula: C26H32F3N5O5S
• Molecular Weight: 583.63 g/mol
• Exact Mass: 583.21
• IUPAC Name: 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3cncc(CCCO)c3C(F)(F)F)c2C)nc1
• InChI: InChI=1S/C26H32F3N5O5S/c1-6-40(37,38)19-10-9-18(31-14-19)13-32-23(36)22-16(2)24(34(33-22)25(3,4)5)39-20-15-30-12-17(8-7-11-35)21(20)26(27,28)29/h9-10,12,14-15,35H,6-8,11,13H2,1-5H3,(H,32,36)
• InChIKey: SNZFXZOTQIMAEL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 136.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?

The IUPAC name of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide (CID 151877468) is 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3cncc(CCCO)c3C(F)(F)F)c2C)nc1.

What is the InChIKey of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?

The InChIKey is SNZFXZOTQIMAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O5S/c1-6-40(37,38)19-10-9-18(31-14-19)13-32-23(36)22-16(2)24(34(33-22)25(3,4)5)39-20-15-30-12-17(8-7-11-35)21(20)26(27,28)29/h9-10,12,14-15,35H,6-8,11,13H2,1-5H3,(H,32,36).

What are the key properties of 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide?

1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide has a molecular weight of 583.63 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(3-hydroxypropyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 151877468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).