1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H19F3N6O2 — CID 162651152

About 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 162651152) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 162651152
• Molecular Formula: C26H19F3N6O2
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.15
• IUPAC Name: 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cn1cc(-c2nn(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c(=O)c3ccccc23)cn1
• InChI: InChI=1S/C26H19F3N6O2/c1-34-15-16(14-30-34)23-21-7-2-3-8-22(21)24(36)35(33-23)20-11-9-18(10-12-20)31-25(37)32-19-6-4-5-17(13-19)26(27,28)29/h2-15H,1H3,(H2,31,32,37)
• InChIKey: GSQOOGHUGPUSGI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 162651152) is 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2nn(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c(=O)c3ccccc23)cn1.

What is the InChIKey of 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is GSQOOGHUGPUSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-34-15-16(14-30-34)23-21-7-2-3-8-22(21)24(36)35(33-23)20-11-9-18(10-12-20)31-25(37)32-19-6-4-5-17(13-19)26(27,28)29/h2-15H,1H3,(H2,31,32,37).

What are the key properties of 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 504.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162651152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).