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

C28H19F3N4O3 — CID 138557645

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

5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138557645) has the molecular formula C28H19F3N4O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is 5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 138557645
• Molecular Formula: C28H19F3N4O3
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.14
• IUPAC Name: 5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(OCc3ccccc3)cccc2o1
• InChI: InChI=1S/C28H19F3N4O3/c1-16-21(26-33-23-19(13-8-14-20(23)38-26)37-15-17-9-4-2-5-10-17)27(36)35-25(32-16)22(18-11-6-3-7-12-18)24(34-35)28(29,30)31/h2-14,34H,15H2,1H3
• InChIKey: HWICLQBFIYLZMU-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138557645) is 5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n2c(=O)c1-c1nc2c(OCc3ccccc3)cccc2o1.

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

The InChIKey is HWICLQBFIYLZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O3/c1-16-21(26-33-23-19(13-8-14-20(23)38-26)37-15-17-9-4-2-5-10-17)27(36)35-25(32-16)22(18-11-6-3-7-12-18)24(34-35)28(29,30)31/h2-14,34H,15H2,1H3.

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

5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 516.48 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-phenyl-6-(4-phenylmethoxy-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138557645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).