1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

C13H17BrN4OS — CID 116585874

IUPAC1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2csc(C(C)N)n2)c1Br
InChIInChI=1S/C13H17BrN4OS/c1-4-8-12(14)10(18(3)17-8)5-11(19)9-6-20-13(16-9)7(2)15/h6-7H,4-5,15H2,1-3H3
InChIKeyZTDMPKUVWMHHHM-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.65
Rot. Bonds5

About 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116585874) has the molecular formula C13H17BrN4OS and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116585874
Molecular FormulaC13H17BrN4OS
Molecular Weight357.28 g/mol
Exact Mass356.03
IUPAC Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2csc(C(C)N)n2)c1Br
InChIInChI=1S/C13H17BrN4OS/c1-4-8-12(14)10(18(3)17-8)5-11(19)9-6-20-13(16-9)7(2)15/h6-7H,4-5,15H2,1-3H3
InChIKeyZTDMPKUVWMHHHM-UHFFFAOYSA-N
XLogP2.65
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116585874) is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1nn(C)c(CC(=O)c2csc(C(C)N)n2)c1Br.
What is the InChIKey of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is ZTDMPKUVWMHHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4OS/c1-4-8-12(14)10(18(3)17-8)5-11(19)9-6-20-13(16-9)7(2)15/h6-7H,4-5,15H2,1-3H3.
What are the key properties of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 357.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116585874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).