methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C13H17N3O2S — CID 83091538

IUPACmethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cn(C)nc2C(C)(C)C)n1
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)10-8(6-16(4)15-10)11-14-9(7-19-11)12(17)18-5/h6-7H,1-5H3
InChIKeyVADIQXCBIVOZEJ-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.63
Rot. Bonds2

About methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 83091538) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID83091538
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cn(C)nc2C(C)(C)C)n1
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)10-8(6-16(4)15-10)11-14-9(7-19-11)12(17)18-5/h6-7H,1-5H3
InChIKeyVADIQXCBIVOZEJ-UHFFFAOYSA-N
XLogP2.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 83091333
1-[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanone
CID 83091593
N-[[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 83090252
methyl 2-(3-propylimidazol-4-yl)-1,3-thiazole-4-carboxylate
CID 115422185
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 169498575
methyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 115422554
methyl 2-(3-cyclopropylimidazol-4-yl)-1,3-thiazole-4-carboxylate
CID 115422173
methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498453

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 83091538) is methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2cn(C)nc2C(C)(C)C)n1.
What is the InChIKey of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is VADIQXCBIVOZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,3)10-8(6-16(4)15-10)11-14-9(7-19-11)12(17)18-5/h6-7H,1-5H3.
What are the key properties of methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 83091538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).