5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C21H17F3N4O3 — CID 46215744

IUPAC5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)cc1
InChIInChI=1S/C21H17F3N4O3/c1-13-11-18(26-28(13)12-14-3-7-16(29-2)8-4-14)20-25-19(27-31-20)15-5-9-17(10-6-15)30-21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyHLRFDZLMSANSCB-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.86
Rot. Bonds6

About 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 46215744) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID46215744
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)cc1
InChIInChI=1S/C21H17F3N4O3/c1-13-11-18(26-28(13)12-14-3-7-16(29-2)8-4-14)20-25-19(27-31-20)15-5-9-17(10-6-15)30-21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyHLRFDZLMSANSCB-UHFFFAOYSA-N
XLogP4.86
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-4-(4-((5-methyl-3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)-1H-pyrazol-1-yl)methyl)pyridin-2-yl)piperazine
CID 67377767
5-(4-Methoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111004
5-[1-[[3-[2-(4-Methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 141467463
N-[(1S)-1-[3-(2-methoxy-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272380
5-(1-Benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2742654
5-[3-(4-ethoxyphenyl)-1H-pyrazol-5-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16025918
tert-butyl N-[[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 42637000
2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-(2-fluorophenyl)acetamide
CID 75527110
1-[(2R)-2-[5-(2,5-dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689450
2-{2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrol-1-yl}-N-(3-fluorophenyl)acetamide
CID 75527147
3-(4-methoxyphenyl)-5-[5-(propan-2-yl)-1H-pyrazol-3-yl]-1,2,4-oxadiazole
CID 8520614
5-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 16025912

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 46215744) is 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is COc1ccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)cc2C)cc1.
What is the InChIKey of 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is HLRFDZLMSANSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-13-11-18(26-28(13)12-14-3-7-16(29-2)8-4-14)20-25-19(27-31-20)15-5-9-17(10-6-15)30-21(22,23)24/h3-11H,12H2,1-2H3.
What are the key properties of 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 430.39 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46215744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).