2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate

C26H24F3N3O3-2 — CID 59061575

About 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate

2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate (PubChem CID 59061575) has the molecular formula C26H24F3N3O3-2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate
• PubChem CID: 59061575
• Molecular Formula: C26H24F3N3O3-2
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate
• SMILES: CN1C(=CC2C([O-])C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2[O-])C(C)(C)c2ccccc21
• InChI: InChI=1S/C26H24F3N3O3/c1-25(2)16-11-7-8-12-17(16)31(3)18(25)13-15-21(33)19(22(15)34)20-23(26(27,28)29)30-32(24(20)35)14-9-5-4-6-10-14/h4-13,15,19,21-22,30H,1-3H3/q-2
• InChIKey: YYKIOQVAVFQNFT-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate?

The IUPAC name of 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate (CID 59061575) is 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate.

What is the SMILES notation for 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate?

The canonical SMILES for 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate is CN1C(=CC2C([O-])C(c3c(C(F)(F)F)[nH]n(-c4ccccc4)c3=O)C2[O-])C(C)(C)c2ccccc21.

What is the InChIKey of 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate?

The InChIKey is YYKIOQVAVFQNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-25(2)16-11-7-8-12-17(16)31(3)18(25)13-15-21(33)19(22(15)34)20-23(26(27,28)29)30-32(24(20)35)14-9-5-4-6-10-14/h4-13,15,19,21-22,30H,1-3H3/q-2.

What are the key properties of 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate?

2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate has a molecular weight of 483.49 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate is sourced from PubChem (CID 59061575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).