N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine

C10H19N3O2S — CID 56780259

IUPACN-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCc1cnn(CCNCCCS(C)(=O)=O)c1
InChIInChI=1S/C10H19N3O2S/c1-10-8-12-13(9-10)6-5-11-4-3-7-16(2,14)15/h8-9,11H,3-7H2,1-2H3
InChIKeyZGFQSJITLFRXLJ-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.22
Rot. Bonds7

About N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine

N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 56780259) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID56780259
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameN-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCc1cnn(CCNCCCS(C)(=O)=O)c1
InChIInChI=1S/C10H19N3O2S/c1-10-8-12-13(9-10)6-5-11-4-3-7-16(2,14)15/h8-9,11H,3-7H2,1-2H3
InChIKeyZGFQSJITLFRXLJ-UHFFFAOYSA-N
XLogP0.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.22
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-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine (CID 56780259) is N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine is Cc1cnn(CCNCCCS(C)(=O)=O)c1.
What is the InChIKey of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is ZGFQSJITLFRXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-10-8-12-13(9-10)6-5-11-4-3-7-16(2,14)15/h8-9,11H,3-7H2,1-2H3.
What are the key properties of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine?
N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 245.35 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpyrazol-1-yl)ethyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 56780259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).