N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine

C16H21FN4O2S — CID 46984325

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine
SMILESO=S(=O)(CCNCc1cn[nH]c1-c1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C16H21FN4O2S/c17-15-5-3-13(4-6-15)16-14(12-19-20-16)11-18-7-10-24(22,23)21-8-1-2-9-21/h3-6,12,18H,1-2,7-11H2,(H,19,20)
InChIKeyUUZOLYZJQQDFBT-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.73
Rot. Bonds7

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine (PubChem CID 46984325) has the molecular formula C16H21FN4O2S and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine
PubChem CID46984325
Molecular FormulaC16H21FN4O2S
Molecular Weight352.44 g/mol
Exact Mass352.14
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine
SMILESO=S(=O)(CCNCc1cn[nH]c1-c1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C16H21FN4O2S/c17-15-5-3-13(4-6-15)16-14(12-19-20-16)11-18-7-10-24(22,23)21-8-1-2-9-21/h3-6,12,18H,1-2,7-11H2,(H,19,20)
InChIKeyUUZOLYZJQQDFBT-UHFFFAOYSA-N
XLogP1.73
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine (CID 46984325) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine is O=S(=O)(CCNCc1cn[nH]c1-c1ccc(F)cc1)N1CCCC1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine?
The InChIKey is UUZOLYZJQQDFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2S/c17-15-5-3-13(4-6-15)16-14(12-19-20-16)11-18-7-10-24(22,23)21-8-1-2-9-21/h3-6,12,18H,1-2,7-11H2,(H,19,20).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine has a molecular weight of 352.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrrolidin-1-ylsulfonylethanamine is sourced from PubChem (CID 46984325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).