2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone

C12H12BrClN2OS — CID 114980278

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H12BrClN2OS/c1-3-16-8(12(13)7(2)15-16)6-9(17)10-4-5-11(14)18-10/h4-5H,3,6H2,1-2H3
InChIKeyXGKPGQBCMPBZPU-UHFFFAOYSA-N
MW347.67 g/mol
LogP4.11
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 114980278) has the molecular formula C12H12BrClN2OS and a molecular weight of 347.67 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID114980278
Molecular FormulaC12H12BrClN2OS
Molecular Weight347.67 g/mol
Exact Mass345.95
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H12BrClN2OS/c1-3-16-8(12(13)7(2)15-16)6-9(17)10-4-5-11(14)18-10/h4-5H,3,6H2,1-2H3
InChIKeyXGKPGQBCMPBZPU-UHFFFAOYSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114979264
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529670
1-(3-amino-4-methylphenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116550914
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-tert-butylthiadiazol-5-yl)ethanone
CID 105109471
5-bromo-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
CID 66309623
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,4-difluoro-5-methylphenyl)ethanone
CID 114980268
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66094855
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562485
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonylpropan-2-one
CID 112694974
1-(5-chlorothiophen-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063611

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone (CID 114980278) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone is CCn1nc(C)c(Br)c1CC(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is XGKPGQBCMPBZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2OS/c1-3-16-8(12(13)7(2)15-16)6-9(17)10-4-5-11(14)18-10/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 347.67 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 114980278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).