methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate

C13H23N3O2S — CID 55070497

IUPACmethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCSc1cc(C)nn1C)C(=O)OC
InChIInChI=1S/C13H23N3O2S/c1-6-14-13(3,12(17)18-5)7-8-19-11-9-10(2)15-16(11)4/h9,14H,6-8H2,1-5H3
InChIKeyQDBSDKUCDZQQHZ-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.75
Rot. Bonds7

About methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate

methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate (PubChem CID 55070497) 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-(ethylamino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate
PubChem CID55070497
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namemethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCSc1cc(C)nn1C)C(=O)OC
InChIInChI=1S/C13H23N3O2S/c1-6-14-13(3,12(17)18-5)7-8-19-11-9-10(2)15-16(11)4/h9,14H,6-8H2,1-5H3
InChIKeyQDBSDKUCDZQQHZ-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate?
The IUPAC name of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate (CID 55070497) is methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate.
What is the SMILES notation for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate?
The canonical SMILES for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate is CCNC(C)(CCSc1cc(C)nn1C)C(=O)OC.
What is the InChIKey of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate?
The InChIKey is QDBSDKUCDZQQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-6-14-13(3,12(17)18-5)7-8-19-11-9-10(2)15-16(11)4/h9,14H,6-8H2,1-5H3.
What are the key properties of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate?
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)-2-methylbutanoate 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-(ethylamino)-2-methylbutanoate is sourced from PubChem (CID 55070497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).