(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one

C19H17BrN2O3 — CID 19553161

IUPAC(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1ccc(COc2ccccc2Br)o1
InChIInChI=1S/C19H17BrN2O3/c1-2-22-17(11-12-21-22)18(23)10-9-14-7-8-15(25-14)13-24-19-6-4-3-5-16(19)20/h3-12H,2,13H2,1H3/b10-9+
InChIKeyUYLARHISHVQCJC-MDZDMXLPSA-N
MW401.26 g/mol
LogP4.73
Rot. Bonds7

About (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one

(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19553161) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19553161
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1ccc(COc2ccccc2Br)o1
InChIInChI=1S/C19H17BrN2O3/c1-2-22-17(11-12-21-22)18(23)10-9-14-7-8-15(25-14)13-24-19-6-4-3-5-16(19)20/h3-12H,2,13H2,1H3/b10-9+
InChIKeyUYLARHISHVQCJC-MDZDMXLPSA-N
XLogP4.73
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.73
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)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565021
(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)-3-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553184
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569160
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19580648
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556906
(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543483
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 4866992
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556544
(E)-3-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540938
3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4867023

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19553161) is (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1nccc1C(=O)/C=C/c1ccc(COc2ccccc2Br)o1.
What is the InChIKey of (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is UYLARHISHVQCJC-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-2-22-17(11-12-21-22)18(23)10-9-14-7-8-15(25-14)13-24-19-6-4-3-5-16(19)20/h3-12H,2,13H2,1H3/b10-9+.
What are the key properties of (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 401.26 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19553161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).