2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone

C12H11Br2ClN2OS — CID 107967652

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cc(Br)sc2Br)c1Cl
InChIInChI=1S/C12H11Br2ClN2OS/c1-3-7-11(15)8(17(2)16-7)5-9(18)6-4-10(13)19-12(6)14/h4H,3,5H2,1-2H3
InChIKeyZRDRKPXNYZRQSY-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.65
Rot. Bonds4

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone (PubChem CID 107967652) has the molecular formula C12H11Br2ClN2OS and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
PubChem CID107967652
Molecular FormulaC12H11Br2ClN2OS
Molecular Weight426.56 g/mol
Exact Mass423.86
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cc(Br)sc2Br)c1Cl
InChIInChI=1S/C12H11Br2ClN2OS/c1-3-7-11(15)8(17(2)16-7)5-9(18)6-4-10(13)19-12(6)14/h4H,3,5H2,1-2H3
InChIKeyZRDRKPXNYZRQSY-UHFFFAOYSA-N
XLogP4.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114980376
1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116591953
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4-dibromophenyl)ethanone
CID 107944570
1-(2-bromo-3,4-difluorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 107538202
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-difluorophenyl)ethanone
CID 114980424
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5-ethylfuran-2-yl)ethanone
CID 114980388
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 114980456
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 105109672
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977022
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977887
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 107967649

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone (CID 107967652) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone is CCc1nn(C)c(CC(=O)c2cc(Br)sc2Br)c1Cl.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The InChIKey is ZRDRKPXNYZRQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2ClN2OS/c1-3-7-11(15)8(17(2)16-7)5-9(18)6-4-10(13)19-12(6)14/h4H,3,5H2,1-2H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone has a molecular weight of 426.56 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone is sourced from PubChem (CID 107967652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).