N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine

C12H23N3OS — CID 55239623

IUPACN-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCOCCSc1c(CNC(C)C)c(C)nn1C
InChIInChI=1S/C12H23N3OS/c1-9(2)13-8-11-10(3)14-15(4)12(11)17-7-6-16-5/h9,13H,6-8H2,1-5H3
InChIKeyZSXOCBJPKYLDKU-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.97
Rot. Bonds7

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

N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 55239623) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID55239623
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCOCCSc1c(CNC(C)C)c(C)nn1C
InChIInChI=1S/C12H23N3OS/c1-9(2)13-8-11-10(3)14-15(4)12(11)17-7-6-16-5/h9,13H,6-8H2,1-5H3
InChIKeyZSXOCBJPKYLDKU-UHFFFAOYSA-N
XLogP1.97
TPSA39.08 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 ≤ 51.97
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-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine (CID 55239623) is N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine is COCCSc1c(CNC(C)C)c(C)nn1C.
What is the InChIKey of N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is ZSXOCBJPKYLDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-9(2)13-8-11-10(3)14-15(4)12(11)17-7-6-16-5/h9,13H,6-8H2,1-5H3.
What are the key properties of N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine?
N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 257.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 55239623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).