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

C20H14ClF3N4O2 — CID 173097528

IUPAC5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)no2)nn1Cc1ccccc1
InChIInChI=1S/C20H14ClF3N4O2/c1-12-9-16(26-28(12)11-13-5-3-2-4-6-13)19-25-18(27-30-19)14-7-8-17(15(21)10-14)29-20(22,23)24/h2-10H,11H2,1H3
InChIKeyOWVNNTGZHIPZQA-UHFFFAOYSA-N
MW434.81 g/mol
LogP5.51
Rot. Bonds5

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

5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 173097528) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID173097528
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)no2)nn1Cc1ccccc1
InChIInChI=1S/C20H14ClF3N4O2/c1-12-9-16(26-28(12)11-13-5-3-2-4-6-13)19-25-18(27-30-19)14-7-8-17(15(21)10-14)29-20(22,23)24/h2-10H,11H2,1H3
InChIKeyOWVNNTGZHIPZQA-UHFFFAOYSA-N
XLogP5.51
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.81
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 58561579
5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 90763135
5-[5-methyl-1-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 58538583
2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid
CID 67481691
pentafluoro-[4-[5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 73213430
2-[2-hydroxyethyl-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]ethanol
CID 58538602
N-methyl-4-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 73212416
N-[2-(5-methylpyrazol-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
CID 58538546
5-[5-methyl-1-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 87377335
5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole;fluoromethane;molecular fluorine
CID 143992792
2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol
CID 54591977
5-[[3-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine
CID 58538604

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 173097528) is 5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)no2)nn1Cc1ccccc1.
What is the InChIKey of 5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is OWVNNTGZHIPZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c1-12-9-16(26-28(12)11-13-5-3-2-4-6-13)19-25-18(27-30-19)14-7-8-17(15(21)10-14)29-20(22,23)24/h2-10H,11H2,1H3.
What are the key properties of 5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 434.81 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-methylpyrazol-3-yl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 173097528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).