2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol

C22H20F3N5O3 — CID 59054227

IUPAC2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol
SMILESCn1ncc(-c2nc(-c3cccc(C(C)(C)O)c3)no2)c1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H20F3N5O3/c1-21(2,31)14-6-4-5-13(9-14)19-28-20(33-29-19)16-11-27-30(3)17(16)12-32-18-8-7-15(10-26-18)22(23,24)25/h4-11,31H,12H2,1-3H3
InChIKeyQZLBMLPTBOSDOX-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.36
Rot. Bonds6

About 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol

2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol (PubChem CID 59054227) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol
PubChem CID59054227
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol
SMILESCn1ncc(-c2nc(-c3cccc(C(C)(C)O)c3)no2)c1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H20F3N5O3/c1-21(2,31)14-6-4-5-13(9-14)19-28-20(33-29-19)16-11-27-30(3)17(16)12-32-18-8-7-15(10-26-18)22(23,24)25/h4-11,31H,12H2,1-3H3
InChIKeyQZLBMLPTBOSDOX-UHFFFAOYSA-N
XLogP4.36
TPSA99.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 71666039
5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-[1-(2,2,2-triphenylethyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-oxadiazole
CID 151028769
5-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 151291731
3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole
CID 71666339
1-[4-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]imidazolidin-2-one
CID 150660059
5-(1-methyl-5-propylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2807799
5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 71666342
(2S)-2-amino-3-[3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 166021381
6-fluoro-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]quinolin-4-one
CID 29128652
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
5-(3-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5191480
3-(3-methoxyphenyl)-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1,2,4-oxadiazole
CID 133446278

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol (CID 59054227) is 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol is Cn1ncc(-c2nc(-c3cccc(C(C)(C)O)c3)no2)c1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol?
The InChIKey is QZLBMLPTBOSDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-21(2,31)14-6-4-5-13(9-14)19-28-20(33-29-19)16-11-27-30(3)17(16)12-32-18-8-7-15(10-26-18)22(23,24)25/h4-11,31H,12H2,1-3H3.
What are the key properties of 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol?
2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol has a molecular weight of 459.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol is sourced from PubChem (CID 59054227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).