1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

C13H17BrN4OS — CID 114639866

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCc1csc(CC(=O)c2c(Br)cnn2CCN(C)C)n1
InChIInChI=1S/C13H17BrN4OS/c1-9-8-20-12(16-9)6-11(19)13-10(14)7-15-18(13)5-4-17(2)3/h7-8H,4-6H2,1-3H3
InChIKeyWVBCRTGFJNPFJL-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.40
Rot. Bonds6

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (PubChem CID 114639866) has the molecular formula C13H17BrN4OS and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
PubChem CID114639866
Molecular FormulaC13H17BrN4OS
Molecular Weight357.28 g/mol
Exact Mass356.03
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone
SMILESCc1csc(CC(=O)c2c(Br)cnn2CCN(C)C)n1
InChIInChI=1S/C13H17BrN4OS/c1-9-8-20-12(16-9)6-11(19)13-10(14)7-15-18(13)5-4-17(2)3/h7-8H,4-6H2,1-3H3
InChIKeyWVBCRTGFJNPFJL-UHFFFAOYSA-N
XLogP2.40
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114639889
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methylpentan-1-one
CID 114639529
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105130436
1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 114639858
7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
CID 114668255
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(5-methylpyrimidin-2-yl)methanone
CID 114642102
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propoxypropan-1-one
CID 105130446
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 115804343
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819
3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one
CID 114669539
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115804218

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone (CID 114639866) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is Cc1csc(CC(=O)c2c(Br)cnn2CCN(C)C)n1.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
The InChIKey is WVBCRTGFJNPFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4OS/c1-9-8-20-12(16-9)6-11(19)13-10(14)7-15-18(13)5-4-17(2)3/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone has a molecular weight of 357.28 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 114639866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).