(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one

C20H16BrF3N2O3 — CID 19569295

IUPAC(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H16BrF3N2O3/c1-2-26-19(17(21)11-25-26)18(27)9-8-14-6-7-16(29-14)12-28-15-5-3-4-13(10-15)20(22,23)24/h3-11H,2,12H2,1H3/b9-8+
InChIKeyCJOPGUACXWQGJX-CMDGGOBGSA-N
MW469.26 g/mol
LogP5.75
Rot. Bonds7

About (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19569295) has the molecular formula C20H16BrF3N2O3 and a molecular weight of 469.26 g/mol. Its IUPAC name is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19569295
Molecular FormulaC20H16BrF3N2O3
Molecular Weight469.26 g/mol
Exact Mass468.03
IUPAC Name(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H16BrF3N2O3/c1-2-26-19(17(21)11-25-26)18(27)9-8-14-6-7-16(29-14)12-28-15-5-3-4-13(10-15)20(22,23)24/h3-11H,2,12H2,1H3/b9-8+
InChIKeyCJOPGUACXWQGJX-CMDGGOBGSA-N
XLogP5.75
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.26
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
CID 19561203
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
CID 19542630
(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543483
(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 114638877
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553161
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540938
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 6311245
(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562801
(E)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553184
(E)-1-(2-ethylpyrazol-3-yl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19553198
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569301
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569367

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one (CID 19569295) is (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one is CCn1ncc(Br)c1C(=O)/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is CJOPGUACXWQGJX-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H16BrF3N2O3/c1-2-26-19(17(21)11-25-26)18(27)9-8-14-6-7-16(29-14)12-28-15-5-3-4-13(10-15)20(22,23)24/h3-11H,2,12H2,1H3/b9-8+.
What are the key properties of (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 469.26 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19569295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).