methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate

C13H23N3O2S — CID 55239251

IUPACmethyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate
SMILESCOC(=O)CSc1c(CNC(C)(C)C)c(C)nn1C
InChIInChI=1S/C13H23N3O2S/c1-9-10(7-14-13(2,3)4)12(16(5)15-9)19-8-11(17)18-6/h14H,7-8H2,1-6H3
InChIKeyKUHHTCVKHSYOOL-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate

methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate (PubChem CID 55239251) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate
PubChem CID55239251
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namemethyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate
SMILESCOC(=O)CSc1c(CNC(C)(C)C)c(C)nn1C
InChIInChI=1S/C13H23N3O2S/c1-9-10(7-14-13(2,3)4)12(16(5)15-9)19-8-11(17)18-6/h14H,7-8H2,1-6H3
InChIKeyKUHHTCVKHSYOOL-UHFFFAOYSA-N
XLogP1.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate?
The IUPAC name of methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate (CID 55239251) is methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate is COC(=O)CSc1c(CNC(C)(C)C)c(C)nn1C.
What is the InChIKey of methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate?
The InChIKey is KUHHTCVKHSYOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9-10(7-14-13(2,3)4)12(16(5)15-9)19-8-11(17)18-6/h14H,7-8H2,1-6H3.
What are the key properties of methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate?
methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate has a molecular weight of 285.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(tert-butylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 55239251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).