ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate

C12H21N3O2S — CID 62403592

IUPACethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1cc(C)nn1C
InChIInChI=1S/C12H21N3O2S/c1-5-17-11(16)12(3,13)6-7-18-10-8-9(2)14-15(10)4/h8H,5-7,13H2,1-4H3
InChIKeyHRHJHPUKCGAPHZ-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.49
Rot. Bonds6

About ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate

ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate (PubChem CID 62403592) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
PubChem CID62403592
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Nameethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
SMILESCCOC(=O)C(C)(N)CCSc1cc(C)nn1C
InChIInChI=1S/C12H21N3O2S/c1-5-17-11(16)12(3,13)6-7-18-10-8-9(2)14-15(10)4/h8H,5-7,13H2,1-4H3
InChIKeyHRHJHPUKCGAPHZ-UHFFFAOYSA-N
XLogP1.49
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate?
The IUPAC name of ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate (CID 62403592) is ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate.
What is the SMILES notation for ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate?
The canonical SMILES for ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate is CCOC(=O)C(C)(N)CCSc1cc(C)nn1C.
What is the InChIKey of ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate?
The InChIKey is HRHJHPUKCGAPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-17-11(16)12(3,13)6-7-18-10-8-9(2)14-15(10)4/h8H,5-7,13H2,1-4H3.
What are the key properties of ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate?
ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate has a molecular weight of 271.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate is sourced from PubChem (CID 62403592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).