methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate

C10H16N2O2S — CID 62408578

IUPACmethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1cc(C)nn1C
InChIInChI=1S/C10H16N2O2S/c1-8-7-9(12(2)11-8)15-6-4-5-10(13)14-3/h7H,4-6H2,1-3H3
InChIKeyORWLSIIWKHWHKH-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.77
Rot. Bonds5

About methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate

methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate (PubChem CID 62408578) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate
PubChem CID62408578
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Namemethyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1cc(C)nn1C
InChIInChI=1S/C10H16N2O2S/c1-8-7-9(12(2)11-8)15-6-4-5-10(13)14-3/h7H,4-6H2,1-3H3
InChIKeyORWLSIIWKHWHKH-UHFFFAOYSA-N
XLogP1.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate?
The IUPAC name of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate (CID 62408578) is methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate is COC(=O)CCCSc1cc(C)nn1C.
What is the InChIKey of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate?
The InChIKey is ORWLSIIWKHWHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-8-7-9(12(2)11-8)15-6-4-5-10(13)14-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate?
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate has a molecular weight of 228.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate is sourced from PubChem (CID 62408578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).