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

C23H20F4N2O2 — CID 19571038

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

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one (PubChem CID 19571038) has the molecular formula C23H20F4N2O2 and a molecular weight of 432.42 g/mol. Its IUPAC name is (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
• PubChem CID: 19571038
• Molecular Formula: C23H20F4N2O2
• Molecular Weight: 432.42 g/mol
• Exact Mass: 432.15
• IUPAC Name: (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1Cn1nc(C(F)F)cc1C(F)F
• InChI: InChI=1S/C23H20F4N2O2/c1-14-4-3-5-16(10-14)20(30)8-6-15-7-9-21(31-2)17(11-15)13-29-19(23(26)27)12-18(28-29)22(24)25/h3-12,22-23H,13H2,1-2H3/b8-6+
• InChIKey: DOJJMPUPHFYYDG-SOFGYWHQSA-N
• XLogP: 6.02
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.42
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one (CID 19571038) is (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)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-(3-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(C)c2)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-(3-methylphenyl)prop-2-en-1-one?

The InChIKey is DOJJMPUPHFYYDG-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H20F4N2O2/c1-14-4-3-5-16(10-14)20(30)8-6-15-7-9-21(31-2)17(11-15)13-29-19(23(26)27)12-18(28-29)22(24)25/h3-12,22-23H,13H2,1-2H3/b8-6+.

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

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 432.42 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19571038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).