5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C27H22F3N5O5 — CID 138557556

About 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 138557556) has the molecular formula C27H22F3N5O5 and a molecular weight of 553.50 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 138557556
• Molecular Formula: C27H22F3N5O5
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.16
• IUPAC Name: 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: COc1cccc2oc(-c3c(C(=O)N4CCCC4CO)nc4c(-c5ccccc5)c(C(F)(F)F)[nH]n4c3=O)nc12
• InChI: InChI=1S/C27H22F3N5O5/c1-39-16-10-5-11-17-20(16)32-24(40-17)19-21(26(38)34-12-6-9-15(34)13-36)31-23-18(14-7-3-2-4-8-14)22(27(28,29)30)33-35(23)25(19)37/h2-5,7-8,10-11,15,33,36H,6,9,12-13H2,1H3
• InChIKey: FPLIETATEIVZQB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 125.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 138557556) is 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2oc(-c3c(C(=O)N4CCCC4CO)nc4c(-c5ccccc5)c(C(F)(F)F)[nH]n4c3=O)nc12.

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

The InChIKey is FPLIETATEIVZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O5/c1-39-16-10-5-11-17-20(16)32-24(40-17)19-21(26(38)34-12-6-9-15(34)13-36)31-23-18(14-7-3-2-4-8-14)22(27(28,29)30)33-35(23)25(19)37/h2-5,7-8,10-11,15,33,36H,6,9,12-13H2,1H3.

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

5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 553.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 138557556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).