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

C21H20F4N4O2 — CID 19556565

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

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19556565) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 19556565
• Molecular Formula: C21H20F4N4O2
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.15
• IUPAC Name: (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1Cn1nc(C(F)F)cc1C(F)F
• InChI: InChI=1S/C21H20F4N4O2/c1-12-15(11-28(2)26-12)18(30)6-4-13-5-7-19(31-3)14(8-13)10-29-17(21(24)25)9-16(27-29)20(22)23/h4-9,11,20-21H,10H2,1-3H3/b6-4+
• InChIKey: YHVHFDMRRJVZMU-GQCTYLIASA-N
• XLogP: 4.75
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 19556565) is (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)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-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cn(C)nc2C)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-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?

The InChIKey is YHVHFDMRRJVZMU-GQCTYLIASA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-12-15(11-28(2)26-12)18(30)6-4-13-5-7-19(31-3)14(8-13)10-29-17(21(24)25)9-16(27-29)20(22)23/h4-9,11,20-21H,10H2,1-3H3/b6-4+.

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

(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 436.41 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19556565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).