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

C18H22F3N3O4 — CID 142394850

IUPACethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2ncc(CO)cc2C(F)(F)F)c1C
InChIInChI=1S/C18H22F3N3O4/c1-6-27-16(26)13-10(2)15(24(23-13)17(3,4)5)28-14-12(18(19,20)21)7-11(9-25)8-22-14/h7-8,25H,6,9H2,1-5H3
InChIKeyKGZQCVGWOQEEQY-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.82
Rot. Bonds5

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

ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142394850) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
PubChem CID142394850
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Nameethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2ncc(CO)cc2C(F)(F)F)c1C
InChIInChI=1S/C18H22F3N3O4/c1-6-27-16(26)13-10(2)15(24(23-13)17(3,4)5)28-14-12(18(19,20)21)7-11(9-25)8-22-14/h7-8,25H,6,9H2,1-5H3
InChIKeyKGZQCVGWOQEEQY-UHFFFAOYSA-N
XLogP3.82
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.82
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-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (CID 142394850) is ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2ncc(CO)cc2C(F)(F)F)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is KGZQCVGWOQEEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-6-27-16(26)13-10(2)15(24(23-13)17(3,4)5)28-14-12(18(19,20)21)7-11(9-25)8-22-14/h7-8,25H,6,9H2,1-5H3.
What are the key properties of ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 401.39 g/mol, XLogP of 3.82, 5 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-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142394850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).