4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one

C18H19N3O2 — CID 23076547

IUPAC4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one
SMILESCC(C)(C)c1nc(/C=C/c2cn(-c3ccccc3)[nH]c2=O)co1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)17-19-14(12-23-17)10-9-13-11-21(20-16(13)22)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)/b10-9+
InChIKeyVFAAMPXOPPASDJ-MDZDMXLPSA-N
MW309.37 g/mol
LogP3.62
Rot. Bonds3

About 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one

4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one (PubChem CID 23076547) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one
PubChem CID23076547
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one
SMILESCC(C)(C)c1nc(/C=C/c2cn(-c3ccccc3)[nH]c2=O)co1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)17-19-14(12-23-17)10-9-13-11-21(20-16(13)22)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)/b10-9+
InChIKeyVFAAMPXOPPASDJ-MDZDMXLPSA-N
XLogP3.62
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one?
The IUPAC name of 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one (CID 23076547) is 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one?
The canonical SMILES for 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one is CC(C)(C)c1nc(/C=C/c2cn(-c3ccccc3)[nH]c2=O)co1.
What is the InChIKey of 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one?
The InChIKey is VFAAMPXOPPASDJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)17-19-14(12-23-17)10-9-13-11-21(20-16(13)22)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)/b10-9+.
What are the key properties of 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one?
4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one has a molecular weight of 309.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-2-phenyl-1H-pyrazol-5-one is sourced from PubChem (CID 23076547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).