1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone

C13H14Br2N2OS — CID 115778844

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)c2cc(Br)c(Br)s2)n(CC)n1
InChIInChI=1S/C13H14Br2N2OS/c1-3-8-5-9(17(4-2)16-8)6-11(18)12-7-10(14)13(15)19-12/h5,7H,3-4,6H2,1-2H3
InChIKeyOCKVLTJOLRPWAP-UHFFFAOYSA-N
MW406.14 g/mol
LogP4.48
Rot. Bonds5

About 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone

1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone (PubChem CID 115778844) has the molecular formula C13H14Br2N2OS and a molecular weight of 406.14 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone
PubChem CID115778844
Molecular FormulaC13H14Br2N2OS
Molecular Weight406.14 g/mol
Exact Mass403.92
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)c2cc(Br)c(Br)s2)n(CC)n1
InChIInChI=1S/C13H14Br2N2OS/c1-3-8-5-9(17(4-2)16-8)6-11(18)12-7-10(14)13(15)19-12/h5,7H,3-4,6H2,1-2H3
InChIKeyOCKVLTJOLRPWAP-UHFFFAOYSA-N
XLogP4.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.14
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779127
1-(3-bromo-2-pyridinyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 113398236
1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778986
2-(1,3-diethylpyrazol-5-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115778740
1-(4,5-dibromothiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 114963430
1-(4-bromo-2-fluorophenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 114905757
1-(2-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66142679
1-(4-bromophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-one
CID 66055470
1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979416
1-(3-chloro-4-methylthiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 103407763
4-amino-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116550797
1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone (CID 115778844) is 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone is CCc1cc(CC(=O)c2cc(Br)c(Br)s2)n(CC)n1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone?
The InChIKey is OCKVLTJOLRPWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2OS/c1-3-8-5-9(17(4-2)16-8)6-11(18)12-7-10(14)13(15)19-12/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone?
1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone has a molecular weight of 406.14 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone is sourced from PubChem (CID 115778844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).