5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H17F3N4O3S — CID 138573083

IUPAC5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC#C/C=C(\c1nc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)oc1C)S(C)=O
InChIInChI=1S/C23H17F3N4O3S/c1-5-9-15(34(4)32)18-13(3)33-21(28-18)16-12(2)27-20-17(14-10-7-6-8-11-14)19(23(24,25)26)29-30(20)22(16)31/h1,6-11,29H,2-4H3/b15-9+
InChIKeyFRXBEJLZOBFFGG-OQLLNIDSSA-N
MW486.48 g/mol
LogP4.33
Rot. Bonds4

About 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138573083) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID138573083
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC#C/C=C(\c1nc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)oc1C)S(C)=O
InChIInChI=1S/C23H17F3N4O3S/c1-5-9-15(34(4)32)18-13(3)33-21(28-18)16-12(2)27-20-17(14-10-7-6-8-11-14)19(23(24,25)26)29-30(20)22(16)31/h1,6-11,29H,2-4H3/b15-9+
InChIKeyFRXBEJLZOBFFGG-OQLLNIDSSA-N
XLogP4.33
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138573083) is 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is C#C/C=C(\c1nc(-c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)oc1C)S(C)=O.
What is the InChIKey of 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FRXBEJLZOBFFGG-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c1-5-9-15(34(4)32)18-13(3)33-21(28-18)16-12(2)27-20-17(14-10-7-6-8-11-14)19(23(24,25)26)29-30(20)22(16)31/h1,6-11,29H,2-4H3/b15-9+.
What are the key properties of 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 486.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[5-methyl-4-[(E)-1-methylsulfinylbut-1-en-3-ynyl]-1,3-oxazol-2-yl]-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138573083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).