(4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C28H24F5N3O2 — CID 126038969

About (4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126038969) has the molecular formula C28H24F5N3O2 and a molecular weight of 529.51 g/mol. Its IUPAC name is (4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126038969
• Molecular Formula: C28H24F5N3O2
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.18
• IUPAC Name: (4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CCN(CC)c1ccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c(OCc2ccccc2)c1
• InChI: InChI=1S/C28H24F5N3O2/c1-4-35(5-2)19-12-11-18(21(14-19)38-15-17-9-7-6-8-10-17)13-20-16(3)34-36(28(20)37)27-25(32)23(30)22(29)24(31)26(27)33/h6-14H,4-5,15H2,1-3H3/b20-13-
• InChIKey: CLLMGUMGQHNZAP-MOSHPQCFSA-N
• XLogP: 6.61
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126038969) is (4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CCN(CC)c1ccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c(OCc2ccccc2)c1.

What is the InChIKey of (4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is CLLMGUMGQHNZAP-MOSHPQCFSA-N. The full InChI is InChI=1S/C28H24F5N3O2/c1-4-35(5-2)19-12-11-18(21(14-19)38-15-17-9-7-6-8-10-17)13-20-16(3)34-36(28(20)37)27-25(32)23(30)22(29)24(31)26(27)33/h6-14H,4-5,15H2,1-3H3/b20-13-.

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

(4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 529.51 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126038969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).