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

C9H17N3OS — CID 63756674

IUPAC[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCOCCSc1c(CN)c(C)nn1C
InChIInChI=1S/C9H17N3OS/c1-7-8(6-10)9(12(2)11-7)14-5-4-13-3/h4-6,10H2,1-3H3
InChIKeyJNYCJTDILXQOAU-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.93
Rot. Bonds5

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

[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine (PubChem CID 63756674) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is [5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
PubChem CID63756674
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCOCCSc1c(CN)c(C)nn1C
InChIInChI=1S/C9H17N3OS/c1-7-8(6-10)9(12(2)11-7)14-5-4-13-3/h4-6,10H2,1-3H3
InChIKeyJNYCJTDILXQOAU-UHFFFAOYSA-N
XLogP0.93
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.93
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 [5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine (CID 63756674) is [5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine is COCCSc1c(CN)c(C)nn1C.
What is the InChIKey of [5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
The InChIKey is JNYCJTDILXQOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-7-8(6-10)9(12(2)11-7)14-5-4-13-3/h4-6,10H2,1-3H3.
What are the key properties of [5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine has a molecular weight of 215.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 63756674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).