(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

C22H18F3N4O4P — CID 123155190

About (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 123155190) has the molecular formula C22H18F3N4O4P and a molecular weight of 490.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
• PubChem CID: 123155190
• Molecular Formula: C22H18F3N4O4P
• Molecular Weight: 490.38 g/mol
• Exact Mass: 490.10
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
• SMILES: C=PCC(C)(C(=O)On1c(O)ccc1O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
• InChI: InChI=1S/C22H18F3N4O4P/c1-21(12-34-2,20(32)33-29-17(30)7-8-18(29)31)16-9-10-26-19-15(11-27-28(16)19)13-3-5-14(6-4-13)22(23,24)25/h3-11,30-31H,2,12H2,1H3
• InChIKey: AFLOTCOSOPDYLR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.38
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 123155190) is (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is C=PCC(C)(C(=O)On1c(O)ccc1O)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?

The InChIKey is AFLOTCOSOPDYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N4O4P/c1-21(12-34-2,20(32)33-29-17(30)7-8-18(29)31)16-9-10-26-19-15(11-27-28(16)19)13-3-5-14(6-4-13)22(23,24)25/h3-11,30-31H,2,12H2,1H3.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?

(2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 490.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 2-methyl-3-methylidenephosphanyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 123155190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).