(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

C26H21F4N3O2 — CID 19559107

About (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19559107) has the molecular formula C26H21F4N3O2 and a molecular weight of 483.47 g/mol. Its IUPAC name is (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• PubChem CID: 19559107
• Molecular Formula: C26H21F4N3O2
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.16
• IUPAC Name: (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1Cn1nc(C(F)F)cc1C(F)F
• InChI: InChI=1S/C26H21F4N3O2/c1-35-24-11-5-17(14-19(24)16-33-22(26(29)30)15-21(31-33)25(27)28)4-10-23(34)18-6-8-20(9-7-18)32-12-2-3-13-32/h2-15,25-26H,16H2,1H3/b10-4+
• InChIKey: CKCHUBMVJCAUMG-ONNFQVAWSA-N
• XLogP: 6.50
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 19559107) is (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1Cn1nc(C(F)F)cc1C(F)F.

What is the InChIKey of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

The InChIKey is CKCHUBMVJCAUMG-ONNFQVAWSA-N. The full InChI is InChI=1S/C26H21F4N3O2/c1-35-24-11-5-17(14-19(24)16-33-22(26(29)30)15-21(31-33)25(27)28)4-10-23(34)18-6-8-20(9-7-18)32-12-2-3-13-32/h2-15,25-26H,16H2,1H3/b10-4+.

What are the key properties of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 483.47 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19559107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).