1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone

C13H15BrN2OS — CID 114975574

IUPAC1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2sccc2Br)n1
InChIInChI=1S/C13H15BrN2OS/c1-3-9(2)16-6-4-10(15-16)8-12(17)13-11(14)5-7-18-13/h4-7,9H,3,8H2,1-2H3
InChIKeyLAKYZNFVQOHAJU-UHFFFAOYSA-N
MW327.25 g/mol
LogP4.10
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone

1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone (PubChem CID 114975574) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
PubChem CID114975574
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)c2sccc2Br)n1
InChIInChI=1S/C13H15BrN2OS/c1-3-9(2)16-6-4-10(15-16)8-12(17)13-11(14)5-7-18-13/h4-7,9H,3,8H2,1-2H3
InChIKeyLAKYZNFVQOHAJU-UHFFFAOYSA-N
XLogP4.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone (CID 114975574) is 1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone is CCC(C)n1ccc(CC(=O)c2sccc2Br)n1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is LAKYZNFVQOHAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-3-9(2)16-6-4-10(15-16)8-12(17)13-11(14)5-7-18-13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
1-(3-bromothiophen-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 327.25 g/mol, XLogP of 4.10, 5 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-(1-butan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114975574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).