2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine

C11H21N3S — CID 112707195

IUPAC2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine
SMILESCCCCn1nc(C)c(SCCN)c1C
InChIInChI=1S/C11H21N3S/c1-4-5-7-14-10(3)11(9(2)13-14)15-8-6-12/h4-8,12H2,1-3H3
InChIKeyWCUMZODAACGMBA-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.35
Rot. Bonds6

About 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine

2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine (PubChem CID 112707195) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine.

Molecular Properties

Compound Name2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine
PubChem CID112707195
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine
SMILESCCCCn1nc(C)c(SCCN)c1C
InChIInChI=1S/C11H21N3S/c1-4-5-7-14-10(3)11(9(2)13-14)15-8-6-12/h4-8,12H2,1-3H3
InChIKeyWCUMZODAACGMBA-UHFFFAOYSA-N
XLogP2.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine?
The IUPAC name of 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine (CID 112707195) is 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine.
What is the SMILES notation for 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine?
The canonical SMILES for 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine is CCCCn1nc(C)c(SCCN)c1C.
What is the InChIKey of 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine?
The InChIKey is WCUMZODAACGMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-5-7-14-10(3)11(9(2)13-14)15-8-6-12/h4-8,12H2,1-3H3.
What are the key properties of 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine?
2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine has a molecular weight of 227.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-3,5-dimethylpyrazol-4-yl)sulfanylethanamine is sourced from PubChem (CID 112707195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).