methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate

C13H17N3O2S — CID 90382986

IUPACmethyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nc(C(C)(C)C)cs2)cnn1C
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)9-7-19-11(15-9)8-6-14-16(4)10(8)12(17)18-5/h6-7H,1-5H3
InChIKeyRHDSKNNQBRWCFP-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.63
Rot. Bonds2

About methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate

methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate (PubChem CID 90382986) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate
PubChem CID90382986
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nc(C(C)(C)C)cs2)cnn1C
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)9-7-19-11(15-9)8-6-14-16(4)10(8)12(17)18-5/h6-7H,1-5H3
InChIKeyRHDSKNNQBRWCFP-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate (CID 90382986) is methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate is COC(=O)c1c(-c2nc(C(C)(C)C)cs2)cnn1C.
What is the InChIKey of methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate?
The InChIKey is RHDSKNNQBRWCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,3)9-7-19-11(15-9)8-6-14-16(4)10(8)12(17)18-5/h6-7H,1-5H3.
What are the key properties of methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate?
methyl 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-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 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 90382986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).