ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate

C19H24F3N3O4 — CID 142394849

IUPACethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(CCO)c2C(F)(F)F)c1C
InChIInChI=1S/C19H24F3N3O4/c1-6-28-17(27)15-11(2)16(25(24-15)18(3,4)5)29-13-10-23-9-12(7-8-26)14(13)19(20,21)22/h9-10,26H,6-8H2,1-5H3
InChIKeyNOEGBSKNOFZIRU-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.86
Rot. Bonds6

About ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate

ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142394849) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
PubChem CID142394849
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Nameethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(CCO)c2C(F)(F)F)c1C
InChIInChI=1S/C19H24F3N3O4/c1-6-28-17(27)15-11(2)16(25(24-15)18(3,4)5)29-13-10-23-9-12(7-8-26)14(13)19(20,21)22/h9-10,26H,6-8H2,1-5H3
InChIKeyNOEGBSKNOFZIRU-UHFFFAOYSA-N
XLogP3.86
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (CID 142394849) is ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(CCO)c2C(F)(F)F)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is NOEGBSKNOFZIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O4/c1-6-28-17(27)15-11(2)16(25(24-15)18(3,4)5)29-13-10-23-9-12(7-8-26)14(13)19(20,21)22/h9-10,26H,6-8H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-[[5-(2-hydroxyethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142394849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).