(4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C25H16ClF5N2O3 — CID 126043352

About (4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126043352) has the molecular formula C25H16ClF5N2O3 and a molecular weight of 522.86 g/mol. Its IUPAC name is (4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126043352
• Molecular Formula: C25H16ClF5N2O3
• Molecular Weight: 522.86 g/mol
• Exact Mass: 522.08
• IUPAC Name: (4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: COc1cccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c1OCc1ccccc1Cl
• InChI: InChI=1S/C25H16ClF5N2O3/c1-12-15(25(34)33(32-12)23-21(30)19(28)18(27)20(29)22(23)31)10-13-7-5-9-17(35-2)24(13)36-11-14-6-3-4-8-16(14)26/h3-10H,11H2,1-2H3/b15-10-
• InChIKey: RXJNVHLFEJEJMH-GDNBJRDFSA-N
• XLogP: 6.43
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.86
LogP ≤ 5	6.43
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': '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-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126043352) is (4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is COc1cccc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c1OCc1ccccc1Cl.

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

The InChIKey is RXJNVHLFEJEJMH-GDNBJRDFSA-N. The full InChI is InChI=1S/C25H16ClF5N2O3/c1-12-15(25(34)33(32-12)23-21(30)19(28)18(27)20(29)22(23)31)10-13-7-5-9-17(35-2)24(13)36-11-14-6-3-4-8-16(14)26/h3-10H,11H2,1-2H3/b15-10-.

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

(4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 522.86 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126043352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).