3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine

C25H24F3N5O2 — CID 58110609

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine (PubChem CID 58110609) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine
• PubChem CID: 58110609
• Molecular Formula: C25H24F3N5O2
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.19
• IUPAC Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine
• SMILES: CCC(c1cc(F)c(F)c(F)c1)N1CCOC2C(c3ccc(-n4cnc(C)c4)c(OC)c3)=NN=C21
• InChI: InChI=1S/C25H24F3N5O2/c1-4-19(16-9-17(26)22(28)18(27)10-16)33-7-8-35-24-23(30-31-25(24)33)15-5-6-20(21(11-15)34-3)32-12-14(2)29-13-32/h5-6,9-13,19,24H,4,7-8H2,1-3H3
• InChIKey: ZPFZXVWUPIJULV-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 64.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine?

The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine (CID 58110609) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine.

What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine?

The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine is CCC(c1cc(F)c(F)c(F)c1)N1CCOC2C(c3ccc(-n4cnc(C)c4)c(OC)c3)=NN=C21.

What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine?

The InChIKey is ZPFZXVWUPIJULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-4-19(16-9-17(26)22(28)18(27)10-16)33-7-8-35-24-23(30-31-25(24)33)15-5-6-20(21(11-15)34-3)32-12-14(2)29-13-32/h5-6,9-13,19,24H,4,7-8H2,1-3H3.

What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine?

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine has a molecular weight of 483.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine is sourced from PubChem (CID 58110609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).