ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate

C21H23BrN4O3S — CID 46224079

IUPACethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C21H23BrN4O3S/c1-6-29-18(27)15-11-16(26(25-15)14-9-7-13(22)8-10-14)17-12(2)23-20(30-17)24-19(28)21(3,4)5/h7-11H,6H2,1-5H3,(H,23,24,28)
InChIKeyYUNMYHYLPGBGOD-UHFFFAOYSA-N
MW491.41 g/mol
LogP5.23
Rot. Bonds5

About ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate

ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate (PubChem CID 46224079) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate
PubChem CID46224079
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC Nameethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C21H23BrN4O3S/c1-6-29-18(27)15-11-16(26(25-15)14-9-7-13(22)8-10-14)17-12(2)23-20(30-17)24-19(28)21(3,4)5/h7-11H,6H2,1-5H3,(H,23,24,28)
InChIKeyYUNMYHYLPGBGOD-UHFFFAOYSA-N
XLogP5.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46221405
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
CID 46220736
Ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220952
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-prop-2-enylpyrazole-3-carboxylate
CID 46220735
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate
CID 46220737
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 46220738
Ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate
CID 46220950
(2-Acetamido-1,3-thiazol-4-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 29618760
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 29706830
[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 40118867
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55531058
Ethyl 1-(4-bromophenyl)-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220951

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate (CID 46224079) is ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate?
The InChIKey is YUNMYHYLPGBGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c1-6-29-18(27)15-11-16(26(25-15)14-9-7-13(22)8-10-14)17-12(2)23-20(30-17)24-19(28)21(3,4)5/h7-11H,6H2,1-5H3,(H,23,24,28).
What are the key properties of ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate?
ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate has a molecular weight of 491.41 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 46224079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).