4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid

C27H27F3N6O4 — CID 139531425

About 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid

4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 139531425) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 139531425
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1cc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)n(C)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N6O2.C2HF3O2/c1-15(2)21-14-22(30(3)29-21)26-20-12-13-31(25(20)33)17-10-8-16(9-11-17)23-18-6-4-5-7-19(18)24(32)28-27-23;3-2(4,5)1(6)7/h4-11,14-15,20,26H,12-13H2,1-3H3,(H,28,32);(H,6,7)
• InChIKey: OCPWAQXLHZKXTM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 133.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid (CID 139531425) is 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid is CC(C)c1cc(NC2CCN(c3ccc(-c4n[nH]c(=O)c5ccccc45)cc3)C2=O)n(C)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is OCPWAQXLHZKXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.C2HF3O2/c1-15(2)21-14-22(30(3)29-21)26-20-12-13-31(25(20)33)17-10-8-16(9-11-17)23-18-6-4-5-7-19(18)24(32)28-27-23;3-2(4,5)1(6)7/h4-11,14-15,20,26H,12-13H2,1-3H3,(H,28,32);(H,6,7).

What are the key properties of 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid?

4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 556.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139531425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).