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

C25H15BrF5IN2O3 — CID 126045164

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

(4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126045164) has the molecular formula C25H15BrF5IN2O3 and a molecular weight of 693.20 g/mol. Its IUPAC name is (4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126045164
• Molecular Formula: C25H15BrF5IN2O3
• Molecular Weight: 693.20 g/mol
• Exact Mass: 691.92
• IUPAC Name: (4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: COc1cc(I)cc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H15BrF5IN2O3/c1-11-16(25(35)34(33-11)23-21(30)19(28)18(27)20(29)22(23)31)8-13-7-15(32)9-17(36-2)24(13)37-10-12-3-5-14(26)6-4-12/h3-9H,10H2,1-2H3/b16-8-
• InChIKey: VREKKBRFUIHCOJ-PXNMLYILSA-N
• XLogP: 7.14
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.20
LogP ≤ 5	7.14
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126045164) is (4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is COc1cc(I)cc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c1OCc1ccc(Br)cc1.

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

The InChIKey is VREKKBRFUIHCOJ-PXNMLYILSA-N. The full InChI is InChI=1S/C25H15BrF5IN2O3/c1-11-16(25(35)34(33-11)23-21(30)19(28)18(27)20(29)22(23)31)8-13-7-15(32)9-17(36-2)24(13)37-10-12-3-5-14(26)6-4-12/h3-9H,10H2,1-2H3/b16-8-.

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

(4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 693.20 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126045164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).