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

C22H26N4O3S — CID 46220733

IUPACethyl 1-benzyl-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(Cc2ccccc2)n1
InChIInChI=1S/C22H26N4O3S/c1-6-29-19(27)16-12-17(26(25-16)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)
InChIKeyLZIRPKSGRBMJDL-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.52
Rot. Bonds6

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

ethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate (PubChem CID 46220733) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate
PubChem CID46220733
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Nameethyl 1-benzyl-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(Cc2ccccc2)n1
InChIInChI=1S/C22H26N4O3S/c1-6-29-19(27)16-12-17(26(25-16)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)
InChIKeyLZIRPKSGRBMJDL-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-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate
CID 10517757
ethyl 2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84560961
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 141254427
ethyl 1-benzyl-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
CID 141254425
ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate
CID 59303117
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140
ethyl 2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 112763429
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate (CID 46220733) is ethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-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(Cc2ccccc2)n1.
What is the InChIKey of ethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate?
The InChIKey is LZIRPKSGRBMJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-6-29-19(27)16-12-17(26(25-16)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-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate?
ethyl 1-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-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-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 46220733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).