1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide

C27H33F3N4O6S — CID 135199578

IUPAC1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide
SMILESCCc1c(C(=O)NC(CO)c2ccc(S(C)(=O)=O)cc2)nn(C(C)(C)C)c1Oc1cncc(C(C)O)c1C(F)(F)F
InChIInChI=1S/C27H33F3N4O6S/c1-7-18-23(24(37)32-20(14-35)16-8-10-17(11-9-16)41(6,38)39)33-34(26(3,4)5)25(18)40-21-13-31-12-19(15(2)36)22(21)27(28,29)30/h8-13,15,20,35-36H,7,14H2,1-6H3,(H,32,37)
InChIKeyRFPKOZVSCJYKLN-UHFFFAOYSA-N
MW598.64 g/mol
LogP4.33
Rot. Bonds9

About 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide

1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide (PubChem CID 135199578) has the molecular formula C27H33F3N4O6S and a molecular weight of 598.64 g/mol. Its IUPAC name is 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide
PubChem CID135199578
Molecular FormulaC27H33F3N4O6S
Molecular Weight598.64 g/mol
Exact Mass598.21
IUPAC Name1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide
SMILESCCc1c(C(=O)NC(CO)c2ccc(S(C)(=O)=O)cc2)nn(C(C)(C)C)c1Oc1cncc(C(C)O)c1C(F)(F)F
InChIInChI=1S/C27H33F3N4O6S/c1-7-18-23(24(37)32-20(14-35)16-8-10-17(11-9-16)41(6,38)39)33-34(26(3,4)5)25(18)40-21-13-31-12-19(15(2)36)22(21)27(28,29)30/h8-13,15,20,35-36H,7,14H2,1-6H3,(H,32,37)
InChIKeyRFPKOZVSCJYKLN-UHFFFAOYSA-N
XLogP4.33
TPSA143.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.64
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide (CID 135199578) is 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide is CCc1c(C(=O)NC(CO)c2ccc(S(C)(=O)=O)cc2)nn(C(C)(C)C)c1Oc1cncc(C(C)O)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide?
The InChIKey is RFPKOZVSCJYKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O6S/c1-7-18-23(24(37)32-20(14-35)16-8-10-17(11-9-16)41(6,38)39)33-34(26(3,4)5)25(18)40-21-13-31-12-19(15(2)36)22(21)27(28,29)30/h8-13,15,20,35-36H,7,14H2,1-6H3,(H,32,37).
What are the key properties of 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide?
1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide has a molecular weight of 598.64 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethyl-5-[[5-(1-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135199578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).