2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid

C29H30F3N3O5 — CID 56932273

About 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid

2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 56932273) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 56932273
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N3O3.C2HF3O2/c1-16-12-13-20(14-17(16)2)24-23(25(26(31)32)33-27(4,5)6)18(3)28-22-15-21(29-30(22)24)19-10-8-7-9-11-19;3-2(4,5)1(6)7/h7-15,25H,1-6H3,(H,31,32);(H,6,7)
• InChIKey: JJSGGTDLSNYJCF-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 114.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid (CID 56932273) is 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid is Cc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JJSGGTDLSNYJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3.C2HF3O2/c1-16-12-13-20(14-17(16)2)24-23(25(26(31)32)33-27(4,5)6)18(3)28-22-15-21(29-30(22)24)19-10-8-7-9-11-19;3-2(4,5)1(6)7/h7-15,25H,1-6H3,(H,31,32);(H,6,7).

What are the key properties of 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid?

2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 557.57 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,4-dimethylphenyl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56932273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).