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

C24H22N4O3S — CID 46220737

IUPACethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n(Cc2ccccc2)n1
InChIInChI=1S/C24H22N4O3S/c1-3-31-23(30)19-14-20(28(27-19)15-17-10-6-4-7-11-17)21-16(2)25-24(32-21)26-22(29)18-12-8-5-9-13-18/h4-14H,3,15H2,1-2H3,(H,25,26,29)
InChIKeySFOMKKHGXOBXBO-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.79
Rot. Bonds7

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

ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate (PubChem CID 46220737) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate
PubChem CID46220737
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Nameethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n(Cc2ccccc2)n1
InChIInChI=1S/C24H22N4O3S/c1-3-31-23(30)19-14-20(28(27-19)15-17-10-6-4-7-11-17)21-16(2)25-24(32-21)26-22(29)18-12-8-5-9-13-18/h4-14H,3,15H2,1-2H3,(H,25,26,29)
InChIKeySFOMKKHGXOBXBO-UHFFFAOYSA-N
XLogP4.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-Phenyl-4-piperidin-1-yl-thiazol-5-yl)-2H-pyrazole-3-carboxylic Acid Ethyl Ester
CID 10156751
2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
CID 1221829
ethyl 5-(4-morpholin-4-yl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 10134622
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(4-bromophenyl)pyrazole-3-carboxylate
CID 46220736
N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide
CID 46221409
ethyl 5-(2,4-diphenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
CID 46889105
Ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
CID 46220952
2-Methyl-2H-pyrazole-3-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 652422
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-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 46220738
5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-N-(4-methoxyphenyl)-1-prop-2-enylpyrazole-3-carboxamide
CID 46221818
N-[4-methyl-5-[3-(morpholine-4-carbonyl)-1-prop-2-enylpyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 46222033

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate (CID 46220737) is ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(NC(=O)c3ccccc3)nc2C)n(Cc2ccccc2)n1.
What is the InChIKey of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate?
The InChIKey is SFOMKKHGXOBXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-3-31-23(30)19-14-20(28(27-19)15-17-10-6-4-7-11-17)21-16(2)25-24(32-21)26-22(29)18-12-8-5-9-13-18/h4-14H,3,15H2,1-2H3,(H,25,26,29).
What are the key properties of ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate?
ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-benzylpyrazole-3-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 4.79, 7 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-benzylpyrazole-3-carboxylate is sourced from PubChem (CID 46220737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).