(4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

C23H16F6N4O2 — CID 39345856

About (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one

(4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 39345856) has the molecular formula C23H16F6N4O2 and a molecular weight of 494.40 g/mol. Its IUPAC name is (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
• PubChem CID: 39345856
• Molecular Formula: C23H16F6N4O2
• Molecular Weight: 494.40 g/mol
• Exact Mass: 494.12
• IUPAC Name: (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
• SMILES: CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)N=C1C
• InChI: InChI=1S/C23H16F6N4O2/c1-12-18(20(34)32(30-12)16-7-3-5-14(9-16)22(24,25)26)11-19-13(2)31-33(21(19)35)17-8-4-6-15(10-17)23(27,28)29/h3-11,18H,1-2H3/b19-11-/t18-/m0/s1
• InChIKey: KTKFPQCZSCYPMO-FUDBJYBQSA-N
• XLogP: 5.41
• TPSA: 65.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.40
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?

The IUPAC name of (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one (CID 39345856) is (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one.

What is the SMILES notation for (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?

The canonical SMILES for (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)N=C1C.

What is the InChIKey of (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?

The InChIKey is KTKFPQCZSCYPMO-FUDBJYBQSA-N. The full InChI is InChI=1S/C23H16F6N4O2/c1-12-18(20(34)32(30-12)16-7-3-5-14(9-16)22(24,25)26)11-19-13(2)31-33(21(19)35)17-8-4-6-15(10-17)23(27,28)29/h3-11,18H,1-2H3/b19-11-/t18-/m0/s1.

What are the key properties of (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one?

(4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one has a molecular weight of 494.40 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-4-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 39345856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).