4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine

C12H23N3OS — CID 55092602

IUPAC4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCSc1cc(C)nn1C
InChIInChI=1S/C12H23N3OS/c1-11-10-12(15(2)14-11)17-9-5-4-6-13-7-8-16-3/h10,13H,4-9H2,1-3H3
InChIKeyNJPJDGANPSFKJT-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.84
Rot. Bonds9

About 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine (PubChem CID 55092602) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine
PubChem CID55092602
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCSc1cc(C)nn1C
InChIInChI=1S/C12H23N3OS/c1-11-10-12(15(2)14-11)17-9-5-4-6-13-7-8-16-3/h10,13H,4-9H2,1-3H3
InChIKeyNJPJDGANPSFKJT-UHFFFAOYSA-N
XLogP1.84
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.84
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 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine (CID 55092602) is 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCSc1cc(C)nn1C.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is NJPJDGANPSFKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-11-10-12(15(2)14-11)17-9-5-4-6-13-7-8-16-3/h10,13H,4-9H2,1-3H3.
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine?
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 55092602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).