1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

C12H11BrN2OS — CID 4767244

IUPAC1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)cc1C=CC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2OS/c1-8-9(7-15(2)14-8)3-4-10(16)11-5-6-12(13)17-11/h3-7H,1-2H3
InChIKeySAWXWMJXJZTVSY-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.45
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4767244) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID4767244
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)cc1C=CC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2OS/c1-8-9(7-15(2)14-8)3-4-10(16)11-5-6-12(13)17-11/h3-7H,1-2H3
InChIKeySAWXWMJXJZTVSY-UHFFFAOYSA-N
XLogP3.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.45
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)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6031997
3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-thienyl)-2-propen-1-one
CID 6162770
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 6261005
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 5376739
1-(2-thienyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-propen-1-one
CID 5998314
(5-bromothiophen-2-yl)(4-methyl-1H-pyrazol-1-yl)methanone
CID 1247468
(4-Bromo-2-thienyl){4-[(1-ethyl-3-methyl-1H-pyrazol-4-YL)methyl]piperazino}methanone
CID 19585676
[1-(4-Bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone
CID 135027502
(e)-3-(3,5-Dimethyl-1h-pyrazol-1-yl)-1-(thiophen2-yl)prop-2-en-1-one
CID 167993242
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 56303469
1-(3-Bromothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 61631448
1-(2,5-Dibromothiophen-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 61631546

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 4767244) is 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)cc1C=CC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is SAWXWMJXJZTVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8-9(7-15(2)14-8)3-4-10(16)11-5-6-12(13)17-11/h3-7H,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 311.20 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4767244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).