(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one

C23H21F3N2O3 — CID 19543466

About (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one

(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one (PubChem CID 19543466) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19543466
• Molecular Formula: C23H21F3N2O3
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.15
• IUPAC Name: (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
• SMILES: CCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3cccc(C(F)(F)F)c3)c2)cn1
• InChI: InChI=1S/C23H21F3N2O3/c1-3-28-14-18(13-27-28)21(29)9-7-16-8-10-22(30-2)17(11-16)15-31-20-6-4-5-19(12-20)23(24,25)26/h4-14H,3,15H2,1-2H3/b9-7+
• InChIKey: JZPRTOYMDCANRP-VQHVLOKHSA-N
• XLogP: 5.41
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	5.41
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)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one (CID 19543466) is (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2ccc(OC)c(COc3cccc(C(F)(F)F)c3)c2)cn1.

What is the InChIKey of (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one?

The InChIKey is JZPRTOYMDCANRP-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-3-28-14-18(13-27-28)21(29)9-7-16-8-10-22(30-2)17(11-16)15-31-20-6-4-5-19(12-20)23(24,25)26/h4-14H,3,15H2,1-2H3/b9-7+.

What are the key properties of (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one?

(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one has a molecular weight of 430.43 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19543466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).