3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine

C15H21N3OS — CID 115711581

IUPAC3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
SMILESCC(CCNCc1cn[nH]c1-c1ccccc1)S(C)=O
InChIInChI=1S/C15H21N3OS/c1-12(20(2)19)8-9-16-10-14-11-17-18-15(14)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3,(H,17,18)
InChIKeyMROPHWUUXYCFLR-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.32
Rot. Bonds7

About 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine

3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine (PubChem CID 115711581) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
PubChem CID115711581
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
SMILESCC(CCNCc1cn[nH]c1-c1ccccc1)S(C)=O
InChIInChI=1S/C15H21N3OS/c1-12(20(2)19)8-9-16-10-14-11-17-18-15(14)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3,(H,17,18)
InChIKeyMROPHWUUXYCFLR-UHFFFAOYSA-N
XLogP2.32
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.32
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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Related Compounds

1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
2-ethylsulfonyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 103643047
2-[(R)-benzylsulfinyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 95341788
2-ethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 115616849
1-(2-chlorophenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 60662974
N'-(2-methoxyethyl)-N'-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62843067
N'-phenyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propane-1,3-diamine
CID 166195819
2-ethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 115655543
2-(4-methylpiperidin-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 119126724
N,N-dimethyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]acetamide
CID 60664694
2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]-N-propylacetamide
CID 60663784
ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
CID 64578922

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine (CID 115711581) is 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine is CC(CCNCc1cn[nH]c1-c1ccccc1)S(C)=O.
What is the InChIKey of 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine?
The InChIKey is MROPHWUUXYCFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-12(20(2)19)8-9-16-10-14-11-17-18-15(14)13-6-4-3-5-7-13/h3-7,11-12,16H,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine?
3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine has a molecular weight of 291.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 115711581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).