1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine

C12H23N3OS — CID 63818301

IUPAC1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C)c1SCCOC
InChIInChI=1S/C12H23N3OS/c1-5-10(13)8-11-9(2)14-15(3)12(11)17-7-6-16-4/h10H,5-8,13H2,1-4H3
InChIKeyPFSYSCZOZVZOJD-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.75
Rot. Bonds7

About 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine

1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine (PubChem CID 63818301) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine
PubChem CID63818301
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C)c1SCCOC
InChIInChI=1S/C12H23N3OS/c1-5-10(13)8-11-9(2)14-15(3)12(11)17-7-6-16-4/h10H,5-8,13H2,1-4H3
InChIKeyPFSYSCZOZVZOJD-UHFFFAOYSA-N
XLogP1.75
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.75
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 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine (CID 63818301) is 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(C)c1SCCOC.
What is the InChIKey of 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine?
The InChIKey is PFSYSCZOZVZOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-5-10(13)8-11-9(2)14-15(3)12(11)17-7-6-16-4/h10H,5-8,13H2,1-4H3.
What are the key properties of 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine?
1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine has a molecular weight of 257.40 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 63818301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).