(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

C29H24F5N3O3 — CID 19401969

About (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (PubChem CID 19401969) has the molecular formula C29H24F5N3O3 and a molecular weight of 557.52 g/mol. Its IUPAC name is (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
• PubChem CID: 19401969
• Molecular Formula: C29H24F5N3O3
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.17
• IUPAC Name: (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cc1COc1ccccc1
• InChI: InChI=1S/C29H24F5N3O3/c1-16-29(17(2)37(36-16)14-21-24(30)26(32)28(34)27(33)25(21)31)35-23(38)12-10-18-9-11-22(39-3)19(13-18)15-40-20-7-5-4-6-8-20/h4-13H,14-15H2,1-3H3,(H,35,38)/b12-10+
• InChIKey: LHGVIABEKSNZND-ZRDIBKRKSA-N
• XLogP: 6.48
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (CID 19401969) is (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)cc1COc1ccccc1.

What is the InChIKey of (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?

The InChIKey is LHGVIABEKSNZND-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H24F5N3O3/c1-16-29(17(2)37(36-16)14-21-24(30)26(32)28(34)27(33)25(21)31)35-23(38)12-10-18-9-11-22(39-3)19(13-18)15-40-20-7-5-4-6-8-20/h4-13H,14-15H2,1-3H3,(H,35,38)/b12-10+.

What are the key properties of (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?

(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide has a molecular weight of 557.52 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 19401969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).