tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate

C11H19N3O2S — CID 141377234

IUPACtert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)cnn1CC(N)S
InChIInChI=1S/C11H19N3O2S/c1-7-8(10(15)16-11(2,3)4)5-13-14(7)6-9(12)17/h5,9,17H,6,12H2,1-4H3
InChIKeyVBYQGDZCRUEOOA-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.36
Rot. Bonds3

About tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate

tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate (PubChem CID 141377234) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate
PubChem CID141377234
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Nametert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)cnn1CC(N)S
InChIInChI=1S/C11H19N3O2S/c1-7-8(10(15)16-11(2,3)4)5-13-14(7)6-9(12)17/h5,9,17H,6,12H2,1-4H3
InChIKeyVBYQGDZCRUEOOA-UHFFFAOYSA-N
XLogP1.36
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate (CID 141377234) is tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate is Cc1c(C(=O)OC(C)(C)C)cnn1CC(N)S.
What is the InChIKey of tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is VBYQGDZCRUEOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-7-8(10(15)16-11(2,3)4)5-13-14(7)6-9(12)17/h5,9,17H,6,12H2,1-4H3.
What are the key properties of tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate?
tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 257.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-amino-2-sulfanylethyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 141377234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).