(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide

C₅₅H₄₉F₆N₉O₄ — CID 87217199

About (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide

(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide (PubChem CID 87217199) has the molecular formula C₅₅H₄₉F₆N₉O₄ and a molecular weight of 1014.04 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide.

Molecular Properties

• Compound Name: (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
• PubChem CID: 87217199
• Molecular Formula: C₅₅H₄₉F₆N₉O₄
• Molecular Weight: 1014.04 g/mol
• Exact Mass: 1013.38
• IUPAC Name: (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
• SMILES: CC(Cc1ccccc1)(C(=O)NC1CCOC1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.Cn1cnc(COC(=O)C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)c1
• InChI: InChI=1S/C28H24F3N5O2.C27H25F3N4O2/c1-27(14-19-6-4-3-5-7-19,26(37)38-17-22-16-35(2)18-33-22)24-12-13-32-25-23(15-34-36(24)25)20-8-10-21(11-9-20)28(29,30)31;1-26(15-18-5-3-2-4-6-18,25(35)33-21-12-14-36-17-21)23-11-13-31-24-22(16-32-34(23)24)19-7-9-20(10-8-19)27(28,29)30/h3-13,15-16,18H,14,17H2,1-2H3;2-11,13,16,21H,12,14-15,17H2,1H3,(H,33,35)
• InChIKey: USABXXOWRAKKID-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 142.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.04
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?

The IUPAC name of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide (CID 87217199) is (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide.

What is the SMILES notation for (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?

The canonical SMILES for (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide is CC(Cc1ccccc1)(C(=O)NC1CCOC1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.Cn1cnc(COC(=O)C(C)(Cc2ccccc2)c2ccnc3c(-c4ccc(C(F)(F)F)cc4)cnn23)c1.

What is the InChIKey of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?

The InChIKey is USABXXOWRAKKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2.C27H25F3N4O2/c1-27(14-19-6-4-3-5-7-19,26(37)38-17-22-16-35(2)18-33-22)24-12-13-32-25-23(15-34-36(24)25)20-8-10-21(11-9-20)28(29,30)31;1-26(15-18-5-3-2-4-6-18,25(35)33-21-12-14-36-17-21)23-11-13-31-24-22(16-32-34(23)24)19-7-9-20(10-8-19)27(28,29)30/h3-13,15-16,18H,14,17H2,1-2H3;2-11,13,16,21H,12,14-15,17H2,1H3,(H,33,35).

What are the key properties of (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?

(1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide has a molecular weight of 1014.04 g/mol, XLogP of 10.21, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylimidazol-4-yl)methyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate;2-methyl-N-(oxolan-3-yl)-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide is sourced from PubChem (CID 87217199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87217199 — identifiers, structure, computed properties (public domain)

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