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

C14H25N3OS — CID 55239269

IUPACN-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1SC1CCCC1
InChIInChI=1S/C14H25N3OS/c1-11-13(10-15-8-9-18-3)14(17(2)16-11)19-12-6-4-5-7-12/h12,15H,4-10H2,1-3H3
InChIKeyCPIYKLFSIMFSDZ-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.50
Rot. Bonds7

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

N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine (PubChem CID 55239269) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
PubChem CID55239269
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC NameN-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1SC1CCCC1
InChIInChI=1S/C14H25N3OS/c1-11-13(10-15-8-9-18-3)14(17(2)16-11)19-12-6-4-5-7-12/h12,15H,4-10H2,1-3H3
InChIKeyCPIYKLFSIMFSDZ-UHFFFAOYSA-N
XLogP2.50
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.50
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-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine (CID 55239269) is N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(C)c1SC1CCCC1.
What is the InChIKey of N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
The InChIKey is CPIYKLFSIMFSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-11-13(10-15-8-9-18-3)14(17(2)16-11)19-12-6-4-5-7-12/h12,15H,4-10H2,1-3H3.
What are the key properties of N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine has a molecular weight of 283.44 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopentylsulfanyl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 55239269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).