methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate

C13H23N3O2S — CID 55145524

IUPACmethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCSc1cc(C)nn1C)NC(C)C
InChIInChI=1S/C13H23N3O2S/c1-9(2)14-11(13(17)18-5)6-7-19-12-8-10(3)15-16(12)4/h8-9,11,14H,6-7H2,1-5H3
InChIKeyDGLXQVSJIAIQAJ-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.75
Rot. Bonds7

About methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate

methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate (PubChem CID 55145524) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate
PubChem CID55145524
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namemethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCSc1cc(C)nn1C)NC(C)C
InChIInChI=1S/C13H23N3O2S/c1-9(2)14-11(13(17)18-5)6-7-19-12-8-10(3)15-16(12)4/h8-9,11,14H,6-7H2,1-5H3
InChIKeyDGLXQVSJIAIQAJ-UHFFFAOYSA-N
XLogP1.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)propanoate
CID 55070496
Methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate
CID 55070497
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylpropanoic acid
CID 55070541
3-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylpropanamide
CID 55071061
3-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanamide
CID 55071062
4-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoic acid
CID 55071110
Methyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 55071111
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanoic acid
CID 55071112
Methyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propylamino)propanoate
CID 55071159
Ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)propanoate
CID 55071160
2-(Cyclopropylamino)-3-(2,5-dimethylpyrazol-3-yl)sulfanylpropanamide
CID 55071161
5-(2,5-Dimethylpyrazol-3-yl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 55071207

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate (CID 55145524) is methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate is COC(=O)C(CCSc1cc(C)nn1C)NC(C)C.
What is the InChIKey of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate?
The InChIKey is DGLXQVSJIAIQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)14-11(13(17)18-5)6-7-19-12-8-10(3)15-16(12)4/h8-9,11,14H,6-7H2,1-5H3.
What are the key properties of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate?
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate has a molecular weight of 285.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 55145524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).