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

C19H22F5N3O4 — CID 142394853

IUPACethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(O)C(F)(F)F)c2C(F)F)c1C
InChIInChI=1S/C19H22F5N3O4/c1-6-30-17(29)13-9(2)16(27(26-13)18(3,4)5)31-11-8-25-7-10(12(11)15(20)21)14(28)19(22,23)24/h7-8,14-15,28H,6H2,1-5H3
InChIKeyGOXQLEDVZRWBIR-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.84
Rot. Bonds6

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

ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142394853) has the molecular formula C19H22F5N3O4 and a molecular weight of 451.39 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
PubChem CID142394853
Molecular FormulaC19H22F5N3O4
Molecular Weight451.39 g/mol
Exact Mass451.15
IUPAC Nameethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(O)C(F)(F)F)c2C(F)F)c1C
InChIInChI=1S/C19H22F5N3O4/c1-6-30-17(29)13-9(2)16(27(26-13)18(3,4)5)31-11-8-25-7-10(12(11)15(20)21)14(28)19(22,23)24/h7-8,14-15,28H,6H2,1-5H3
InChIKeyGOXQLEDVZRWBIR-UHFFFAOYSA-N
XLogP4.84
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.84
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-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (CID 142394853) is ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(O)C(F)(F)F)c2C(F)F)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is GOXQLEDVZRWBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F5N3O4/c1-6-30-17(29)13-9(2)16(27(26-13)18(3,4)5)31-11-8-25-7-10(12(11)15(20)21)14(28)19(22,23)24/h7-8,14-15,28H,6H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 451.39 g/mol, XLogP of 4.84, 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-[[4-(difluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142394853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).