2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone

C12H13BrN2OS — CID 105092870

IUPAC2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1C(=O)Cc1sccc1Br
InChIInChI=1S/C12H13BrN2OS/c1-3-15-10(6-8(2)14-15)11(16)7-12-9(13)4-5-17-12/h4-6H,3,7H2,1-2H3
InChIKeyASQWNJKIOGMFPU-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.46
Rot. Bonds4

About 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone

2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone (PubChem CID 105092870) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
PubChem CID105092870
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1C(=O)Cc1sccc1Br
InChIInChI=1S/C12H13BrN2OS/c1-3-15-10(6-8(2)14-15)11(16)7-12-9(13)4-5-17-12/h4-6H,3,7H2,1-2H3
InChIKeyASQWNJKIOGMFPU-UHFFFAOYSA-N
XLogP3.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone 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

1-(2-ethyl-5-methylpyrazol-3-yl)-2-thiophen-3-ylethanone
CID 105091117
2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 105128789
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(furan-3-yl)ethanone
CID 105126066
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 105123838
2-(3-bromothiophen-2-yl)-1-(1-methylpyrazol-3-yl)ethanone
CID 65195473
1-(2-ethyl-5-methylpyrazol-3-yl)-3-methylsulfonylpropan-1-one
CID 114983951
1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one
CID 105083176
(3-bromofuran-2-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 105101696
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
1-(3-bromo-2-methylphenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 114969803
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112194
1-(2-bromothiophen-3-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 164654006

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone (CID 105092870) is 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone is CCn1nc(C)cc1C(=O)Cc1sccc1Br.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The InChIKey is ASQWNJKIOGMFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-3-15-10(6-8(2)14-15)11(16)7-12-9(13)4-5-17-12/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone has a molecular weight of 313.22 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 105092870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).