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

C21H17F3N4O — CID 25117619

IUPAC5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)cc2C)cc1
InChIInChI=1S/C21H17F3N4O/c1-13-3-5-15(6-4-13)12-28-14(2)11-18(26-28)20-25-19(27-29-20)16-7-9-17(10-8-16)21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyPWUUHCBONKLKMS-UHFFFAOYSA-N
MW398.39 g/mol
LogP5.28
Rot. Bonds4

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

5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 25117619) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID25117619
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)cc2C)cc1
InChIInChI=1S/C21H17F3N4O/c1-13-3-5-15(6-4-13)12-28-14(2)11-18(26-28)20-25-19(27-29-20)16-7-9-17(10-8-16)21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyPWUUHCBONKLKMS-UHFFFAOYSA-N
XLogP5.28
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 25117619) is 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1ccc(Cn2nc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)cc2C)cc1.
What is the InChIKey of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is PWUUHCBONKLKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-13-3-5-15(6-4-13)12-28-14(2)11-18(26-28)20-25-19(27-29-20)16-7-9-17(10-8-16)21(22,23)24/h3-11H,12H2,1-2H3.
What are the key properties of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 398.39 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25117619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).