2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine

C13H24N4O2S — CID 79186912

IUPAC2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine
SMILESCCNCCn1cc(S(=O)(=O)N2CC(C)C(C)C2)cn1
InChIInChI=1S/C13H24N4O2S/c1-4-14-5-6-16-10-13(7-15-16)20(18,19)17-8-11(2)12(3)9-17/h7,10-12,14H,4-6,8-9H2,1-3H3
InChIKeyFDMZCCPUPPQQBX-UHFFFAOYSA-N
MW300.43 g/mol
LogP0.77
Rot. Bonds6

About 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine

2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine (PubChem CID 79186912) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine
PubChem CID79186912
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine
SMILESCCNCCn1cc(S(=O)(=O)N2CC(C)C(C)C2)cn1
InChIInChI=1S/C13H24N4O2S/c1-4-14-5-6-16-10-13(7-15-16)20(18,19)17-8-11(2)12(3)9-17/h7,10-12,14H,4-6,8-9H2,1-3H3
InChIKeyFDMZCCPUPPQQBX-UHFFFAOYSA-N
XLogP0.77
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.77
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 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine?
The IUPAC name of 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine (CID 79186912) is 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine?
The canonical SMILES for 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine is CCNCCn1cc(S(=O)(=O)N2CC(C)C(C)C2)cn1.
What is the InChIKey of 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine?
The InChIKey is FDMZCCPUPPQQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-4-14-5-6-16-10-13(7-15-16)20(18,19)17-8-11(2)12(3)9-17/h7,10-12,14H,4-6,8-9H2,1-3H3.
What are the key properties of 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine?
2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine has a molecular weight of 300.43 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine is sourced from PubChem (CID 79186912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).