(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

C12H11BrN2OS — CID 19543518

IUPAC(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2cc(Br)cs2)cn1
InChIInChI=1S/C12H11BrN2OS/c1-2-15-7-9(6-14-15)12(16)4-3-11-5-10(13)8-17-11/h3-8H,2H2,1H3/b4-3+
InChIKeyUQKAOWUENLBNJK-ONEGZZNKSA-N
MW311.20 g/mol
LogP3.62
Rot. Bonds4

About (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543518) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543518
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2cc(Br)cs2)cn1
InChIInChI=1S/C12H11BrN2OS/c1-2-15-7-9(6-14-15)12(16)4-3-11-5-10(13)8-17-11/h3-8H,2H2,1H3/b4-3+
InChIKeyUQKAOWUENLBNJK-ONEGZZNKSA-N
XLogP3.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543525
(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565201
sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate
CID 76951433
3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 42573729
(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543580
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 47436248
(5-bromothiophen-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 105083231
(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543483
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 48837152
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one (CID 19543518) is (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2cc(Br)cs2)cn1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is UQKAOWUENLBNJK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-2-15-7-9(6-14-15)12(16)4-3-11-5-10(13)8-17-11/h3-8H,2H2,1H3/b4-3+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 311.20 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).