3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole

C22H18F3N9O2 — CID 71666339

IUPAC3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCn1nnnc1Cc1ccc(-c2noc(-c3cnn(C)c3COc3ccc(C(F)(F)F)cn3)n2)cc1
InChIInChI=1S/C22H18F3N9O2/c1-33-17(12-35-19-8-7-15(10-26-19)22(23,24)25)16(11-27-33)21-28-20(30-36-21)14-5-3-13(4-6-14)9-18-29-31-32-34(18)2/h3-8,10-11H,9,12H2,1-2H3
InChIKeyBMYYMHDXCBKKIV-UHFFFAOYSA-N
MW497.44 g/mol
LogP3.24
Rot. Bonds7

About 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole

3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole (PubChem CID 71666339) has the molecular formula C22H18F3N9O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole
PubChem CID71666339
Molecular FormulaC22H18F3N9O2
Molecular Weight497.44 g/mol
Exact Mass497.15
IUPAC Name3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole
SMILESCn1nnnc1Cc1ccc(-c2noc(-c3cnn(C)c3COc3ccc(C(F)(F)F)cn3)n2)cc1
InChIInChI=1S/C22H18F3N9O2/c1-33-17(12-35-19-8-7-15(10-26-19)22(23,24)25)16(11-27-33)21-28-20(30-36-21)14-5-3-13(4-6-14)9-18-29-31-32-34(18)2/h3-8,10-11H,9,12H2,1-2H3
InChIKeyBMYYMHDXCBKKIV-UHFFFAOYSA-N
XLogP3.24
TPSA122.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

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
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
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
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-(1-methyl-5-propylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2807799
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 43627422
2-[1-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1,3-oxazole
CID 172720092
5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 71666342
5-(3-methyl-4-pyridinyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole
CID 59556754
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
5-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2808028

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 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) is 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole is Cn1nnnc1Cc1ccc(-c2noc(-c3cnn(C)c3COc3ccc(C(F)(F)F)cn3)n2)cc1.
What is the InChIKey of 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is BMYYMHDXCBKKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N9O2/c1-33-17(12-35-19-8-7-15(10-26-19)22(23,24)25)16(11-27-33)21-28-20(30-36-21)14-5-3-13(4-6-14)9-18-29-31-32-34(18)2/h3-8,10-11H,9,12H2,1-2H3.
What are the key properties of 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole?
3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 497.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methyltetrazol-5-yl)methyl]phenyl]-5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71666339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).