(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C25H23N3O3 — CID 16589205

About (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 16589205) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 16589205
• Molecular Formula: C25H23N3O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.17
• IUPAC Name: (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• SMILES: Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCc1nc(-c2ccccc2)oc1C
• InChI: InChI=1S/C25H23N3O3/c1-17-22(18(2)28(27-17)21-12-8-5-9-13-21)14-15-24(29)30-16-23-19(3)31-25(26-23)20-10-6-4-7-11-20/h4-15H,16H2,1-3H3/b15-14+
• InChIKey: VBLMXVBSFUARGN-CCEZHUSRSA-N
• XLogP: 5.21
• TPSA: 70.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 16589205) is (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCc1nc(-c2ccccc2)oc1C.

What is the InChIKey of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The InChIKey is VBLMXVBSFUARGN-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17-22(18(2)28(27-17)21-12-8-5-9-13-21)14-15-24(29)30-16-23-19(3)31-25(26-23)20-10-6-4-7-11-20/h4-15H,16H2,1-3H3/b15-14+.

What are the key properties of (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 413.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 16589205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).