ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C16H17BrF2N4O3S — CID 19523987

IUPACethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)F)c(Br)c2C2CC2)n1
InChIInChI=1S/C16H17BrF2N4O3S/c1-2-26-11(25)5-9-7-27-16(20-9)21-10(24)6-23-14(8-3-4-8)12(17)13(22-23)15(18)19/h7-8,15H,2-6H2,1H3,(H,20,21,24)
InChIKeyIGMYYZBTJQWJGK-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.66
Rot. Bonds8

About ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19523987) has the molecular formula C16H17BrF2N4O3S and a molecular weight of 463.30 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19523987
Molecular FormulaC16H17BrF2N4O3S
Molecular Weight463.30 g/mol
Exact Mass462.02
IUPAC Nameethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)F)c(Br)c2C2CC2)n1
InChIInChI=1S/C16H17BrF2N4O3S/c1-2-26-11(25)5-9-7-27-16(20-9)21-10(24)6-23-14(8-3-4-8)12(17)13(22-23)15(18)19/h7-8,15H,2-6H2,1H3,(H,20,21,24)
InChIKeyIGMYYZBTJQWJGK-UHFFFAOYSA-N
XLogP3.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 4772593
Ethyl 2-[2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19268241
Ethyl 2-[2-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19481000
Ethyl 2-[2-[[2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19516569
Ethyl 2-[2-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19517483
Ethyl 2-[2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19518083
Ethyl 2-[2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19519146
Ethyl 2-[2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19519436
Ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19519739
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 19519880
Ethyl 2-[2-[[2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19520029
Ethyl 2-[2-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19520334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19523987) is ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cn2nc(C(F)F)c(Br)c2C2CC2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is IGMYYZBTJQWJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N4O3S/c1-2-26-11(25)5-9-7-27-16(20-9)21-10(24)6-23-14(8-3-4-8)12(17)13(22-23)15(18)19/h7-8,15H,2-6H2,1H3,(H,20,21,24).
What are the key properties of ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 463.30 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19523987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).