N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine

C13H25N3OS — CID 55092702

IUPACN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCCSc1cc(C)nn1C
InChIInChI=1S/C13H25N3OS/c1-4-17-9-6-5-7-14-8-10-18-13-11-12(2)15-16(13)3/h11,14H,4-10H2,1-3H3
InChIKeyXOSSSZLPXNAYKE-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.23
Rot. Bonds10

About N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine (PubChem CID 55092702) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine
PubChem CID55092702
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine
SMILESCCOCCCCNCCSc1cc(C)nn1C
InChIInChI=1S/C13H25N3OS/c1-4-17-9-6-5-7-14-8-10-18-13-11-12(2)15-16(13)3/h11,14H,4-10H2,1-3H3
InChIKeyXOSSSZLPXNAYKE-UHFFFAOYSA-N
XLogP2.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine?
The IUPAC name of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine (CID 55092702) is N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine.
What is the SMILES notation for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine?
The canonical SMILES for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine is CCOCCCCNCCSc1cc(C)nn1C.
What is the InChIKey of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine?
The InChIKey is XOSSSZLPXNAYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-17-9-6-5-7-14-8-10-18-13-11-12(2)15-16(13)3/h11,14H,4-10H2,1-3H3.
What are the key properties of N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine?
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]-4-ethoxybutan-1-amine is sourced from PubChem (CID 55092702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).