1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid

C18H23F3N4O4 — CID 142394846

IUPAC1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(NCCO)c1C(F)(F)F
InChIInChI=1S/C18H23F3N4O4/c1-5-10-14(16(27)28)24-25(17(2,3)4)15(10)29-12-9-22-8-11(23-6-7-26)13(12)18(19,20)21/h8-9,23,26H,5-7H2,1-4H3,(H,27,28)
InChIKeyKLYKBAKCPVGZKB-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.51
Rot. Bonds7

About 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid

1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid (PubChem CID 142394846) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid
PubChem CID142394846
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid
SMILESCCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(NCCO)c1C(F)(F)F
InChIInChI=1S/C18H23F3N4O4/c1-5-10-14(16(27)28)24-25(17(2,3)4)15(10)29-12-9-22-8-11(23-6-7-26)13(12)18(19,20)21/h8-9,23,26H,5-7H2,1-4H3,(H,27,28)
InChIKeyKLYKBAKCPVGZKB-UHFFFAOYSA-N
XLogP3.51
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid (CID 142394846) is 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid is CCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(NCCO)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid?
The InChIKey is KLYKBAKCPVGZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O4/c1-5-10-14(16(27)28)24-25(17(2,3)4)15(10)29-12-9-22-8-11(23-6-7-26)13(12)18(19,20)21/h8-9,23,26H,5-7H2,1-4H3,(H,27,28).
What are the key properties of 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid?
1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid has a molecular weight of 416.40 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethyl-5-[[5-(2-hydroxyethylamino)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxylic acid is sourced from PubChem (CID 142394846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).