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

C11H10BrClN2OS — CID 114979201

IUPAC1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
SMILESCc1nn(C)c(CC(=O)c2sccc2Br)c1Cl
InChIInChI=1S/C11H10BrClN2OS/c1-6-10(13)8(15(2)14-6)5-9(16)11-7(12)3-4-17-11/h3-4H,5H2,1-2H3
InChIKeyRFNSDXHYKIVHAD-UHFFFAOYSA-N
MW333.64 g/mol
LogP3.63
Rot. Bonds3

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

1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone (PubChem CID 114979201) has the molecular formula C11H10BrClN2OS and a molecular weight of 333.64 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
PubChem CID114979201
Molecular FormulaC11H10BrClN2OS
Molecular Weight333.64 g/mol
Exact Mass331.94
IUPAC Name1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
SMILESCc1nn(C)c(CC(=O)c2sccc2Br)c1Cl
InChIInChI=1S/C11H10BrClN2OS/c1-6-10(13)8(15(2)14-6)5-9(16)11-7(12)3-4-17-11/h3-4H,5H2,1-2H3
InChIKeyRFNSDXHYKIVHAD-UHFFFAOYSA-N
XLogP3.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanone
CID 114979149
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114979264
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanone
CID 114979116
5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(cyclopenten-1-yl)ethanone
CID 103448080
1-(3-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 66424220
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methoxythiophen-2-yl)ethanone
CID 114980597
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(dimethylamino)butan-2-one
CID 115345653
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
3-bromo-N-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxamide
CID 5166739
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,5-dimethoxyphenyl)ethanone
CID 114979273
[1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethyl]hydrazine
CID 105316016

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone (CID 114979201) is 1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone is Cc1nn(C)c(CC(=O)c2sccc2Br)c1Cl.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone?
The InChIKey is RFNSDXHYKIVHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2OS/c1-6-10(13)8(15(2)14-6)5-9(16)11-7(12)3-4-17-11/h3-4H,5H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone?
1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone has a molecular weight of 333.64 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone is sourced from PubChem (CID 114979201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).