N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

C15H27N3OS — CID 63812715

IUPACN-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1SCC1CCCC1
InChIInChI=1S/C15H27N3OS/c1-12-14(10-16-8-9-19-3)15(18(2)17-12)20-11-13-6-4-5-7-13/h13,16H,4-11H2,1-3H3
InChIKeyOAQPRJYFDUXOQZ-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.75
Rot. Bonds8

About N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 63812715) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID63812715
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC NameN-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1SCC1CCCC1
InChIInChI=1S/C15H27N3OS/c1-12-14(10-16-8-9-19-3)15(18(2)17-12)20-11-13-6-4-5-7-13/h13,16H,4-11H2,1-3H3
InChIKeyOAQPRJYFDUXOQZ-UHFFFAOYSA-N
XLogP2.75
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.75
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 N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 63812715) is N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(C)c1SCC1CCCC1.
What is the InChIKey of N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is OAQPRJYFDUXOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-12-14(10-16-8-9-19-3)15(18(2)17-12)20-11-13-6-4-5-7-13/h13,16H,4-11H2,1-3H3.
What are the key properties of N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 297.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63812715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).