1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine

C17H17FN4O2S — CID 46917411

IUPAC1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2cccc(C)c2)n(-c2cccnc2F)n1
InChIInChI=1S/C17H17FN4O2S/c1-12-5-3-6-14(9-12)25(23,24)16-10-13(11-19-2)21-22(16)15-7-4-8-20-17(15)18/h3-10,19H,11H2,1-2H3
InChIKeyGTUOSEOYFPODDB-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.27
Rot. Bonds5

About 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine

1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine (PubChem CID 46917411) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine
PubChem CID46917411
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)c2cccc(C)c2)n(-c2cccnc2F)n1
InChIInChI=1S/C17H17FN4O2S/c1-12-5-3-6-14(9-12)25(23,24)16-10-13(11-19-2)21-22(16)15-7-4-8-20-17(15)18/h3-10,19H,11H2,1-2H3
InChIKeyGTUOSEOYFPODDB-UHFFFAOYSA-N
XLogP2.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine (CID 46917411) is 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)c2cccc(C)c2)n(-c2cccnc2F)n1.
What is the InChIKey of 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine?
The InChIKey is GTUOSEOYFPODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-12-5-3-6-14(9-12)25(23,24)16-10-13(11-19-2)21-22(16)15-7-4-8-20-17(15)18/h3-10,19H,11H2,1-2H3.
What are the key properties of 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine?
1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine has a molecular weight of 360.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-3-pyridinyl)-5-(3-methylphenyl)sulfonylpyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 46917411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).