3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one

C26H17BrN2O2 — CID 3946622

IUPAC3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(Br)cc1
InChIInChI=1S/C26H17BrN2O2/c27-21-13-10-18(11-14-21)23(30)15-12-20-17-29(22-7-2-1-3-8-22)28-26(20)25-16-19-6-4-5-9-24(19)31-25/h1-17H
InChIKeyMZUFLTJAFMPTSM-UHFFFAOYSA-N
MW469.34 g/mol
LogP6.94
Rot. Bonds5

About 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one (PubChem CID 3946622) has the molecular formula C26H17BrN2O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one
PubChem CID3946622
Molecular FormulaC26H17BrN2O2
Molecular Weight469.34 g/mol
Exact Mass468.05
IUPAC Name3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(Br)cc1
InChIInChI=1S/C26H17BrN2O2/c27-21-13-10-18(11-14-21)23(30)15-12-20-17-29(22-7-2-1-3-8-22)28-26(20)25-16-19-6-4-5-9-24(19)31-25/h1-17H
InChIKeyMZUFLTJAFMPTSM-UHFFFAOYSA-N
XLogP6.94
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 6297755
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 3936192
(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2177615
N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76857055
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 2371386
4-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzoate
CID 2360662
4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46535578
(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-cyclohexyl-N-methylprop-2-enamide
CID 2123513
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 60553676
3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 56520937
[2-(N-methylanilino)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3896705
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4214613

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one (CID 3946622) is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccc(Br)cc1.
What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is MZUFLTJAFMPTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN2O2/c27-21-13-10-18(11-14-21)23(30)15-12-20-17-29(22-7-2-1-3-8-22)28-26(20)25-16-19-6-4-5-9-24(19)31-25/h1-17H.
What are the key properties of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one?
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 469.34 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 3946622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).