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

C17H17N3O2S — CID 134044519

IUPAC2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate
SMILESCc1ncsc1CCOC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H17N3O2S/c1-13-16(23-12-18-13)7-8-22-17(21)15-9-19-20(11-15)10-14-5-3-2-4-6-14/h2-6,9,11-12H,7-8,10H2,1H3
InChIKeyALKLRKWPHJOMMI-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.10
Rot. Bonds6

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

2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate (PubChem CID 134044519) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate
PubChem CID134044519
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate
SMILESCc1ncsc1CCOC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H17N3O2S/c1-13-16(23-12-18-13)7-8-22-17(21)15-9-19-20(11-15)10-14-5-3-2-4-6-14/h2-6,9,11-12H,7-8,10H2,1H3
InChIKeyALKLRKWPHJOMMI-UHFFFAOYSA-N
XLogP3.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 78804194
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazole-4-carboxylic acid
CID 62071343
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
CID 16575863
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
1-benzylpyrazole-4-carbohydrazide
CID 83386286
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-ethoxy-3-methylbenzoate
CID 86939183
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
CID 71987791
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
2-phenylethyl 1-carbamoylpyrazole-4-carboxylate
CID 69229129

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate?
The IUPAC name of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate (CID 134044519) is 2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate is Cc1ncsc1CCOC(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate?
The InChIKey is ALKLRKWPHJOMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-13-16(23-12-18-13)7-8-22-17(21)15-9-19-20(11-15)10-14-5-3-2-4-6-14/h2-6,9,11-12H,7-8,10H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate?
2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-5-yl)ethyl 1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 134044519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).