(4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C28H17F5N2O2 — CID 126036829

About (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126036829) has the molecular formula C28H17F5N2O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126036829
• Molecular Formula: C28H17F5N2O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.12
• IUPAC Name: (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccccc1OCc1cccc2ccccc12
• InChI: InChI=1S/C28H17F5N2O2/c1-15-20(28(36)35(34-15)27-25(32)23(30)22(29)24(31)26(27)33)13-17-8-3-5-12-21(17)37-14-18-10-6-9-16-7-2-4-11-19(16)18/h2-13H,14H2,1H3/b20-13-
• InChIKey: DBHFLJQIWKWVPG-MOSHPQCFSA-N
• XLogP: 6.92
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126036829) is (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccccc1OCc1cccc2ccccc12.

What is the InChIKey of (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is DBHFLJQIWKWVPG-MOSHPQCFSA-N. The full InChI is InChI=1S/C28H17F5N2O2/c1-15-20(28(36)35(34-15)27-25(32)23(30)22(29)24(31)26(27)33)13-17-8-3-5-12-21(17)37-14-18-10-6-9-16-7-2-4-11-19(16)18/h2-13H,14H2,1H3/b20-13-.

What are the key properties of (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 508.45 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-methyl-4-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126036829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).