N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine

C10H19N3O3S — CID 51105378

IUPACN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine
SMILESCOc1c(CNCCS(C)(=O)=O)c(C)nn1C
InChIInChI=1S/C10H19N3O3S/c1-8-9(10(16-3)13(2)12-8)7-11-5-6-17(4,14)15/h11H,5-7H2,1-4H3
InChIKeySRZPLEQDRGMIII-UHFFFAOYSA-N
MW261.35 g/mol
LogP-0.13
Rot. Bonds6

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

N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine (PubChem CID 51105378) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine
PubChem CID51105378
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine
SMILESCOc1c(CNCCS(C)(=O)=O)c(C)nn1C
InChIInChI=1S/C10H19N3O3S/c1-8-9(10(16-3)13(2)12-8)7-11-5-6-17(4,14)15/h11H,5-7H2,1-4H3
InChIKeySRZPLEQDRGMIII-UHFFFAOYSA-N
XLogP-0.13
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine (CID 51105378) is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine is COc1c(CNCCS(C)(=O)=O)c(C)nn1C.
What is the InChIKey of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine?
The InChIKey is SRZPLEQDRGMIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-8-9(10(16-3)13(2)12-8)7-11-5-6-17(4,14)15/h11H,5-7H2,1-4H3.
What are the key properties of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine?
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine has a molecular weight of 261.35 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 51105378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).