1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one

C15H19BrN2OS — CID 105107726

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one
SMILESCCc1nn(C)c(CC(=O)CCCc2cccs2)c1Br
InChIInChI=1S/C15H19BrN2OS/c1-3-13-15(16)14(18(2)17-13)10-11(19)6-4-7-12-8-5-9-20-12/h5,8-9H,3-4,6-7,10H2,1-2H3
InChIKeyJWBBRHQHGWDMMA-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.94
Rot. Bonds7

About 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one (PubChem CID 105107726) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one
PubChem CID105107726
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one
SMILESCCc1nn(C)c(CC(=O)CCCc2cccs2)c1Br
InChIInChI=1S/C15H19BrN2OS/c1-3-13-15(16)14(18(2)17-13)10-11(19)6-4-7-12-8-5-9-20-12/h5,8-9H,3-4,6-7,10H2,1-2H3
InChIKeyJWBBRHQHGWDMMA-UHFFFAOYSA-N
XLogP3.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
CID 116555735
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-(3-methylphenyl)butan-2-one
CID 105107735
1-(1-methylimidazol-2-yl)-5-thiophen-2-ylpentan-2-one
CID 105116298
1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one
CID 106464403
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
1-(4-chlorophenyl)-5-thiophen-2-ylpentan-2-one
CID 61078054
1-(2,5-dimethylphenyl)-5-thiophen-2-ylpentan-2-one
CID 62538353
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116585874
3-oxo-6-thiophen-2-ylhexanenitrile
CID 28905616
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802797

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one (CID 105107726) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one is CCc1nn(C)c(CC(=O)CCCc2cccs2)c1Br.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one?
The InChIKey is JWBBRHQHGWDMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-3-13-15(16)14(18(2)17-13)10-11(19)6-4-7-12-8-5-9-20-12/h5,8-9H,3-4,6-7,10H2,1-2H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one has a molecular weight of 355.30 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one is sourced from PubChem (CID 105107726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).