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

C23H19BrN4O3S — CID 46220736

IUPACethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C23H19BrN4O3S/c1-3-31-22(30)18-13-19(28(27-18)17-11-9-16(24)10-12-17)20-14(2)25-23(32-20)26-21(29)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,25,26,29)
InChIKeyTVHYWUIWUGIVEN-UHFFFAOYSA-N
MW511.40 g/mol
LogP5.50
Rot. Bonds6

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

ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate (PubChem CID 46220736) has the molecular formula C23H19BrN4O3S and a molecular weight of 511.40 g/mol. Its IUPAC name is ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
PubChem CID46220736
Molecular FormulaC23H19BrN4O3S
Molecular Weight511.40 g/mol
Exact Mass510.04
IUPAC Nameethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C23H19BrN4O3S/c1-3-31-22(30)18-13-19(28(27-18)17-11-9-16(24)10-12-17)20-14(2)25-23(32-20)26-21(29)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,25,26,29)
InChIKeyTVHYWUIWUGIVEN-UHFFFAOYSA-N
XLogP5.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 55.50
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 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
5-(2-Benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylic acid
CID 46222253
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 46221819
Ethyl 1-(4-bromophenyl)-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate
CID 46224079
Ethyl 3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-5-carboxylate
CID 46220950
Ethyl 4-methyl-5-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxylate
CID 178250859
Ethyl 1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-5-phenylpyrazole-3-carboxylate
CID 178250860
(2-Acetamido-1,3-thiazol-4-yl)methyl 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 29618760

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate (CID 46220736) is ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate?
The InChIKey is TVHYWUIWUGIVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O3S/c1-3-31-22(30)18-13-19(28(27-18)17-11-9-16(24)10-12-17)20-14(2)25-23(32-20)26-21(29)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,25,26,29).
What are the key properties of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate?
ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate has a molecular weight of 511.40 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46220736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).