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

C13H25N3OS — CID 55239437

IUPACN-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCOCCSc1c(CNCC(C)C)c(C)nn1C
InChIInChI=1S/C13H25N3OS/c1-10(2)8-14-9-12-11(3)15-16(4)13(12)18-7-6-17-5/h10,14H,6-9H2,1-5H3
InChIKeyFQEWMWRGZPFSMH-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.21
Rot. Bonds8

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

N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 55239437) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID55239437
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCOCCSc1c(CNCC(C)C)c(C)nn1C
InChIInChI=1S/C13H25N3OS/c1-10(2)8-14-9-12-11(3)15-16(4)13(12)18-7-6-17-5/h10,14H,6-9H2,1-5H3
InChIKeyFQEWMWRGZPFSMH-UHFFFAOYSA-N
XLogP2.21
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.21
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]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine (CID 55239437) is N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine is COCCSc1c(CNCC(C)C)c(C)nn1C.
What is the InChIKey of N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is FQEWMWRGZPFSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-10(2)8-14-9-12-11(3)15-16(4)13(12)18-7-6-17-5/h10,14H,6-9H2,1-5H3.
What are the key properties of N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 2.21, 8 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]-2-methylpropan-1-amine is sourced from PubChem (CID 55239437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).