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

C27H21F3N4O2 — CID 25117617

IUPAC5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)no3)cc2C)cc1
InChIInChI=1S/C27H21F3N4O2/c1-17-3-5-19(6-4-17)16-34-18(2)15-24(32-34)26-31-25(33-36-26)22-9-7-20(8-10-22)21-11-13-23(14-12-21)35-27(28,29)30/h3-15H,16H2,1-2H3
InChIKeySISSPQORISGKCF-UHFFFAOYSA-N
MW490.49 g/mol
LogP6.83
Rot. Bonds6

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

5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole (PubChem CID 25117617) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole
PubChem CID25117617
Molecular FormulaC27H21F3N4O2
Molecular Weight490.49 g/mol
Exact Mass490.16
IUPAC Name5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cn2nc(-c3nc(-c4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)no3)cc2C)cc1
InChIInChI=1S/C27H21F3N4O2/c1-17-3-5-19(6-4-17)16-34-18(2)15-24(32-34)26-31-25(33-36-26)22-9-7-20(8-10-22)21-11-13-23(14-12-21)35-27(28,29)30/h3-15H,16H2,1-2H3
InChIKeySISSPQORISGKCF-UHFFFAOYSA-N
XLogP6.83
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole (CID 25117617) is 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole is Cc1ccc(Cn2nc(-c3nc(-c4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)no3)cc2C)cc1.
What is the InChIKey of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is SISSPQORISGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c1-17-3-5-19(6-4-17)16-34-18(2)15-24(32-34)26-31-25(33-36-26)22-9-7-20(8-10-22)21-11-13-23(14-12-21)35-27(28,29)30/h3-15H,16H2,1-2H3.
What are the key properties of 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 490.49 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25117617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).