5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C19H12ClF3N4O — CID 1477461

IUPAC5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCn1nc(-c2ccccc2)c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c1Cl
InChIInChI=1S/C19H12ClF3N4O/c1-27-16(20)14(15(25-27)11-6-3-2-4-7-11)18-24-17(26-28-18)12-8-5-9-13(10-12)19(21,22)23/h2-10H,1H3
InChIKeyVZKYCVOAZKRLOT-UHFFFAOYSA-N
MW404.78 g/mol
LogP5.48
Rot. Bonds3

About 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 1477461) has the molecular formula C19H12ClF3N4O and a molecular weight of 404.78 g/mol. Its IUPAC name is 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID1477461
Molecular FormulaC19H12ClF3N4O
Molecular Weight404.78 g/mol
Exact Mass404.07
IUPAC Name5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCn1nc(-c2ccccc2)c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c1Cl
InChIInChI=1S/C19H12ClF3N4O/c1-27-16(20)14(15(25-27)11-6-3-2-4-7-11)18-24-17(26-28-18)12-8-5-9-13(10-12)19(21,22)23/h2-10H,1H3
InChIKeyVZKYCVOAZKRLOT-UHFFFAOYSA-N
XLogP5.48
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.78
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 1477461) is 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cn1nc(-c2ccccc2)c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c1Cl.
What is the InChIKey of 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is VZKYCVOAZKRLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O/c1-27-16(20)14(15(25-27)11-6-3-2-4-7-11)18-24-17(26-28-18)12-8-5-9-13(10-12)19(21,22)23/h2-10H,1H3.
What are the key properties of 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 404.78 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1477461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).