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

C20H26F3N3O4 — CID 142394839

IUPACethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(C)(C)O)c2C(F)(F)F)c1C
InChIInChI=1S/C20H26F3N3O4/c1-8-29-17(27)15-11(2)16(26(25-15)18(3,4)5)30-13-10-24-9-12(19(6,7)28)14(13)20(21,22)23/h9-10,28H,8H2,1-7H3
InChIKeyBONKETUKGBIFRJ-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.56
Rot. Bonds5

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

ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (PubChem CID 142394839) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
PubChem CID142394839
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Nameethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(C)(C)O)c2C(F)(F)F)c1C
InChIInChI=1S/C20H26F3N3O4/c1-8-29-17(27)15-11(2)16(26(25-15)18(3,4)5)30-13-10-24-9-12(19(6,7)28)14(13)20(21,22)23/h9-10,28H,8H2,1-7H3
InChIKeyBONKETUKGBIFRJ-UHFFFAOYSA-N
XLogP4.56
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 142394822
CID 142394822
CID 142394826
CID 142394826
CID 142394832
CID 142394832
CID 142394833
CID 142394833
CID 142394840
CID 142394840
CID 142394843
CID 142394843
CID 142394846
CID 142394846
CID 142394849
CID 142394849
CID 142394850
CID 142394850
CID 142394853
CID 142394853
CID 142394854
CID 142394854
CID 142394860
CID 142394860

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate (CID 142394839) is ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C(C)(C)C)c(Oc2cncc(C(C)(C)O)c2C(F)(F)F)c1C.
What is the InChIKey of ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
The InChIKey is BONKETUKGBIFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-8-29-17(27)15-11(2)16(26(25-15)18(3,4)5)30-13-10-24-9-12(19(6,7)28)14(13)20(21,22)23/h9-10,28H,8H2,1-7H3.
What are the key properties of ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate?
ethyl 1-tert-butyl-5-[[5-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 4.56, 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-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 142394839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).