2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone

C12H13BrN2OS — CID 105092525

IUPAC2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1C(=O)Cc1cc(Br)cs1
InChIInChI=1S/C12H13BrN2OS/c1-7-12(8(2)15(3)14-7)11(16)5-10-4-9(13)6-17-10/h4,6H,5H2,1-3H3
InChIKeyBVHLRYVCPWPIDD-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.29
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone

2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 105092525) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID105092525
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1C(=O)Cc1cc(Br)cs1
InChIInChI=1S/C12H13BrN2OS/c1-7-12(8(2)15(3)14-7)11(16)5-10-4-9(13)6-17-10/h4,6H,5H2,1-3H3
InChIKeyBVHLRYVCPWPIDD-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105083638
1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60957957
2-(5-fluoro-2-methylphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105376837
3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
CID 59938246
4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 66123050
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953185
2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 103042869
1-(2-bromophenyl)-2-(4-bromothiophen-2-yl)ethanone
CID 62621383
2-(4-bromothiophen-2-yl)-1-(4-methyl-3-pyridinyl)ethanone
CID 114877646
2-(4-bromothiophen-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 114969436
1-(4-bromothiophen-2-yl)-3-(methylamino)propan-2-one
CID 116553807
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromothiophen-2-yl)ethanone
CID 116585831

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 105092525) is 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1C(=O)Cc1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is BVHLRYVCPWPIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-7-12(8(2)15(3)14-7)11(16)5-10-4-9(13)6-17-10/h4,6H,5H2,1-3H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 313.22 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 105092525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).