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

C22H26N4O3S — CID 46220952

IUPACethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1Cc1ccccc1
InChIInChI=1S/C22H26N4O3S/c1-6-29-19(27)17-12-16(25-26(17)13-15-10-8-7-9-11-15)18-14(2)23-21(30-18)24-20(28)22(3,4)5/h7-12H,6,13H2,1-5H3,(H,23,24,28)
InChIKeyYGBBVYDQOPWHSA-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.52
Rot. Bonds6

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

ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate (PubChem CID 46220952) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
PubChem CID46220952
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Nameethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1Cc1ccccc1
InChIInChI=1S/C22H26N4O3S/c1-6-29-19(27)17-12-16(25-26(17)13-15-10-8-7-9-11-15)18-14(2)23-21(30-18)24-20(28)22(3,4)5/h7-12H,6,13H2,1-5H3,(H,23,24,28)
InChIKeyYGBBVYDQOPWHSA-UHFFFAOYSA-N
XLogP4.52
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate with MolForge

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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
1-benzyl-3-tert-butyl-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 56649052
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-benzylpyrazole-3-carboxylate
CID 46220737
Ethyl 5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 46220738
N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide
CID 46221179
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 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate (CID 46220952) is ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate?
The InChIKey is YGBBVYDQOPWHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-6-29-19(27)17-12-16(25-26(17)13-15-10-8-7-9-11-15)18-14(2)23-21(30-18)24-20(28)22(3,4)5/h7-12H,6,13H2,1-5H3,(H,23,24,28).
What are the key properties of ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate?
ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 46220952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).