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

C24H21F3N4O4 — CID 155884065

About 6-(7-acetyl-4-methoxy-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-(7-acetyl-4-methoxy-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 155884065) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 6-(7-acetyl-4-methoxy-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-(7-acetyl-4-methoxy-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: 155884065
• Molecular Formula: C24H21F3N4O4
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.15
• IUPAC Name: 6-(7-acetyl-4-methoxy-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: COc1ccc(C(C)=O)c2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
• InChI: InChI=1S/C24H21F3N4O4/c1-11-16(22-29-18-15(34-3)10-9-14(12(2)32)19(18)35-22)23(33)31-21(28-11)17(13-7-5-4-6-8-13)20(30-31)24(25,26)27/h4-10,17,20-21,28,30H,1-3H3
• InChIKey: CVPXRDVOHCHGIH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(7-acetyl-4-methoxy-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-(7-acetyl-4-methoxy-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 155884065) is 6-(7-acetyl-4-methoxy-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-(7-acetyl-4-methoxy-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-(7-acetyl-4-methoxy-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 COc1ccc(C(C)=O)c2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12.

What is the InChIKey of 6-(7-acetyl-4-methoxy-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 CVPXRDVOHCHGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-11-16(22-29-18-15(34-3)10-9-14(12(2)32)19(18)35-22)23(33)31-21(28-11)17(13-7-5-4-6-8-13)20(30-31)24(25,26)27/h4-10,17,20-21,28,30H,1-3H3.

What are the key properties of 6-(7-acetyl-4-methoxy-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-(7-acetyl-4-methoxy-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 486.45 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7-acetyl-4-methoxy-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 155884065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).