6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C24H23F3N4O4 — CID 155883996

About 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155883996) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 155883996
• Molecular Formula: C24H23F3N4O4
• Molecular Weight: 488.47 g/mol
• Exact Mass: 488.17
• IUPAC Name: 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: COCCOc1cccc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
• InChI: InChI=1S/C24H23F3N4O4/c1-13-17(22-29-19-15(34-12-11-33-2)9-6-10-16(19)35-22)23(32)31-21(28-13)18(14-7-4-3-5-8-14)20(30-31)24(25,26)27/h3-10,18,20-21,28,30H,11-12H2,1-2H3
• InChIKey: MCBSCYASKPGOCV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 88.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155883996) is 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COCCOc1cccc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12.

What is the InChIKey of 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is MCBSCYASKPGOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-13-17(22-29-19-15(34-12-11-33-2)9-6-10-16(19)35-22)23(32)31-21(28-13)18(14-7-4-3-5-8-14)20(30-31)24(25,26)27/h3-10,18,20-21,28,30H,11-12H2,1-2H3.

What are the key properties of 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 488.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155883996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).