N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine

C12H23N3O3S — CID 51105381

IUPACN-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine
SMILESCOc1c(CNCCS(C)(=O)=O)c(C(C)C)nn1C
InChIInChI=1S/C12H23N3O3S/c1-9(2)11-10(12(18-4)15(3)14-11)8-13-6-7-19(5,16)17/h9,13H,6-8H2,1-5H3
InChIKeyMQJILHFXODQASN-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.69
Rot. Bonds7

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

N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine (PubChem CID 51105381) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine
PubChem CID51105381
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC NameN-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine
SMILESCOc1c(CNCCS(C)(=O)=O)c(C(C)C)nn1C
InChIInChI=1S/C12H23N3O3S/c1-9(2)11-10(12(18-4)15(3)14-11)8-13-6-7-19(5,16)17/h9,13H,6-8H2,1-5H3
InChIKeyMQJILHFXODQASN-UHFFFAOYSA-N
XLogP0.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.69
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-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine (CID 51105381) is N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine is COc1c(CNCCS(C)(=O)=O)c(C(C)C)nn1C.
What is the InChIKey of N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine?
The InChIKey is MQJILHFXODQASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-9(2)11-10(12(18-4)15(3)14-11)8-13-6-7-19(5,16)17/h9,13H,6-8H2,1-5H3.
What are the key properties of N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine?
N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine has a molecular weight of 289.40 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 51105381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).