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

C24H23F3N4O2 — CID 54591817

IUPAC[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol
SMILESCc1cc(-c2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)no2)nn1Cc1cccc(CO)c1
InChIInChI=1S/C24H23F3N4O2/c1-15-11-20(29-31(15)13-16-5-4-6-17(12-16)14-32)22-28-21(30-33-22)18-7-9-19(10-8-18)23(2,3)24(25,26)27/h4-12,32H,13-14H2,1-3H3
InChIKeyAWHPBMVKJMLTCC-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.29
Rot. Bonds6

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

[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol (PubChem CID 54591817) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is [3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol
PubChem CID54591817
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol
SMILESCc1cc(-c2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)no2)nn1Cc1cccc(CO)c1
InChIInChI=1S/C24H23F3N4O2/c1-15-11-20(29-31(15)13-16-5-4-6-17(12-16)14-32)22-28-21(30-33-22)18-7-9-19(10-8-18)23(2,3)24(25,26)27/h4-12,32H,13-14H2,1-3H3
InChIKeyAWHPBMVKJMLTCC-UHFFFAOYSA-N
XLogP5.29
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol?
The IUPAC name of [3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol (CID 54591817) is [3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol.
What is the SMILES notation for [3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol?
The canonical SMILES for [3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol is Cc1cc(-c2nc(-c3ccc(C(C)(C)C(F)(F)F)cc3)no2)nn1Cc1cccc(CO)c1.
What is the InChIKey of [3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol?
The InChIKey is AWHPBMVKJMLTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-15-11-20(29-31(15)13-16-5-4-6-17(12-16)14-32)22-28-21(30-33-22)18-7-9-19(10-8-18)23(2,3)24(25,26)27/h4-12,32H,13-14H2,1-3H3.
What are the key properties of [3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol?
[3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol has a molecular weight of 456.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-methyl-3-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 54591817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).