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

C12H21N3O2S — CID 55145522

IUPACmethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSc1cc(C)nn1C)C(=O)OC
InChIInChI=1S/C12H21N3O2S/c1-5-13-10(12(16)17-4)6-7-18-11-8-9(2)14-15(11)3/h8,10,13H,5-7H2,1-4H3
InChIKeyQHCXVSGNDPKKCC-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.36
Rot. Bonds7

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

methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate (PubChem CID 55145522) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate
PubChem CID55145522
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Namemethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSc1cc(C)nn1C)C(=O)OC
InChIInChI=1S/C12H21N3O2S/c1-5-13-10(12(16)17-4)6-7-18-11-8-9(2)14-15(11)3/h8,10,13H,5-7H2,1-4H3
InChIKeyQHCXVSGNDPKKCC-UHFFFAOYSA-N
XLogP1.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.36
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)butanoate?
The IUPAC name of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate (CID 55145522) is methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate is CCNC(CCSc1cc(C)nn1C)C(=O)OC.
What is the InChIKey of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate?
The InChIKey is QHCXVSGNDPKKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-13-10(12(16)17-4)6-7-18-11-8-9(2)14-15(11)3/h8,10,13H,5-7H2,1-4H3.
What are the key properties of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate?
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-(ethylamino)butanoate has a molecular weight of 271.39 g/mol, XLogP of 1.36, 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)butanoate is sourced from PubChem (CID 55145522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).