2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

C19H21N3OS — CID 95341788

IUPAC2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESO=[S@@](CCNCc1cn[nH]c1-c1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H21N3OS/c23-24(15-16-7-3-1-4-8-16)12-11-20-13-18-14-21-22-19(18)17-9-5-2-6-10-17/h1-10,14,20H,11-13,15H2,(H,21,22)/t24-/m0/s1
InChIKeyPSFXKRBTTWILCA-DEOSSOPVSA-N
MW339.46 g/mol
LogP3.12
Rot. Bonds8

About 2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 95341788) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID95341788
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESO=[S@@](CCNCc1cn[nH]c1-c1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H21N3OS/c23-24(15-16-7-3-1-4-8-16)12-11-20-13-18-14-21-22-19(18)17-9-5-2-6-10-17/h1-10,14,20H,11-13,15H2,(H,21,22)/t24-/m0/s1
InChIKeyPSFXKRBTTWILCA-DEOSSOPVSA-N
XLogP3.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 95341788) is 2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine is O=[S@@](CCNCc1cn[nH]c1-c1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is PSFXKRBTTWILCA-DEOSSOPVSA-N. The full InChI is InChI=1S/C19H21N3OS/c23-24(15-16-7-3-1-4-8-16)12-11-20-13-18-14-21-22-19(18)17-9-5-2-6-10-17/h1-10,14,20H,11-13,15H2,(H,21,22)/t24-/m0/s1.
What are the key properties of 2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine?
2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 339.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 95341788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).