[1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol

C24H21F3N4O2S — CID 67481637

IUPAC[1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol
SMILESCc1cc(-c2nc(-c3ccc(SC(F)(F)F)cc3)no2)nn1Cc1cccc(C2(CO)CC2)c1
InChIInChI=1S/C24H21F3N4O2S/c1-15-11-20(29-31(15)13-16-3-2-4-18(12-16)23(14-32)9-10-23)22-28-21(30-33-22)17-5-7-19(8-6-17)34-24(25,26)27/h2-8,11-12,32H,9-10,13-14H2,1H3
InChIKeyNOZXNUUJLPXUFF-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.59
Rot. Bonds7

About [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol

[1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol (PubChem CID 67481637) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol
PubChem CID67481637
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name[1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol
SMILESCc1cc(-c2nc(-c3ccc(SC(F)(F)F)cc3)no2)nn1Cc1cccc(C2(CO)CC2)c1
InChIInChI=1S/C24H21F3N4O2S/c1-15-11-20(29-31(15)13-16-3-2-4-18(12-16)23(14-32)9-10-23)22-28-21(30-33-22)17-5-7-19(8-6-17)34-24(25,26)27/h2-8,11-12,32H,9-10,13-14H2,1H3
InChIKeyNOZXNUUJLPXUFF-UHFFFAOYSA-N
XLogP5.59
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol?
The IUPAC name of [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol (CID 67481637) is [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol?
The canonical SMILES for [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol is Cc1cc(-c2nc(-c3ccc(SC(F)(F)F)cc3)no2)nn1Cc1cccc(C2(CO)CC2)c1.
What is the InChIKey of [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol?
The InChIKey is NOZXNUUJLPXUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-15-11-20(29-31(15)13-16-3-2-4-18(12-16)23(14-32)9-10-23)22-28-21(30-33-22)17-5-7-19(8-6-17)34-24(25,26)27/h2-8,11-12,32H,9-10,13-14H2,1H3.
What are the key properties of [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol?
[1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol has a molecular weight of 486.52 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol is sourced from PubChem (CID 67481637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).