ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate

C11H19N3O2S — CID 55144171

IUPACethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CCSc1cnn(C)c1)NC
InChIInChI=1S/C11H19N3O2S/c1-4-16-11(15)10(12-2)5-6-17-9-7-13-14(3)8-9/h7-8,10,12H,4-6H2,1-3H3
InChIKeySFJIMYFEDYGYKZ-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.05
Rot. Bonds7

About ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate

ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate (PubChem CID 55144171) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate
PubChem CID55144171
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Nameethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CCSc1cnn(C)c1)NC
InChIInChI=1S/C11H19N3O2S/c1-4-16-11(15)10(12-2)5-6-17-9-7-13-14(3)8-9/h7-8,10,12H,4-6H2,1-3H3
InChIKeySFJIMYFEDYGYKZ-UHFFFAOYSA-N
XLogP1.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate (CID 55144171) is ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate is CCOC(=O)C(CCSc1cnn(C)c1)NC.
What is the InChIKey of ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate?
The InChIKey is SFJIMYFEDYGYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-16-11(15)10(12-2)5-6-17-9-7-13-14(3)8-9/h7-8,10,12H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate?
ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate has a molecular weight of 257.36 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate is sourced from PubChem (CID 55144171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).