(4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C26H15ClF5N3O — CID 126043733

About (4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126043733) has the molecular formula C26H15ClF5N3O and a molecular weight of 515.87 g/mol. Its IUPAC name is (4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126043733
• Molecular Formula: C26H15ClF5N3O
• Molecular Weight: 515.87 g/mol
• Exact Mass: 515.08
• IUPAC Name: (4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-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\c1cn(Cc2ccc(Cl)cc2)c2ccccc12
• InChI: InChI=1S/C26H15ClF5N3O/c1-13-18(26(36)35(33-13)25-23(31)21(29)20(28)22(30)24(25)32)10-15-12-34(19-5-3-2-4-17(15)19)11-14-6-8-16(27)9-7-14/h2-10,12H,11H2,1H3/b18-10-
• InChIKey: MVEFKUFKTOYTHK-ZDLGFXPLSA-N
• XLogP: 6.84
• TPSA: 37.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.87
LogP ≤ 5	6.84
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)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126043733) is (4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-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\c1cn(Cc2ccc(Cl)cc2)c2ccccc12.

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

The InChIKey is MVEFKUFKTOYTHK-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H15ClF5N3O/c1-13-18(26(36)35(33-13)25-23(31)21(29)20(28)22(30)24(25)32)10-15-12-34(19-5-3-2-4-17(15)19)11-14-6-8-16(27)9-7-14/h2-10,12H,11H2,1H3/b18-10-.

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

(4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 515.87 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126043733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).