N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide

C20H20FN5O4S2 — CID 55906732

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C20H20FN5O4S2/c1-31(27,28)18-6-2-3-7-19(18)32(29,30)24-12-4-5-17-16(13-22)20(23)26(25-17)15-10-8-14(21)9-11-15/h2-3,6-11,24H,4-5,12,23H2,1H3
InChIKeyDXYWIDQHJZUUOK-UHFFFAOYSA-N
MW477.54 g/mol
LogP1.78
Rot. Bonds8

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide (PubChem CID 55906732) has the molecular formula C20H20FN5O4S2 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide
PubChem CID55906732
Molecular FormulaC20H20FN5O4S2
Molecular Weight477.54 g/mol
Exact Mass477.09
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C20H20FN5O4S2/c1-31(27,28)18-6-2-3-7-19(18)32(29,30)24-12-4-5-17-16(13-22)20(23)26(25-17)15-10-8-14(21)9-11-15/h2-3,6-11,24H,4-5,12,23H2,1H3
InChIKeyDXYWIDQHJZUUOK-UHFFFAOYSA-N
XLogP1.78
TPSA147.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile
CID 133371528
5-amino-4-cyano-3-[3-(dibutylsulfamoylamino)propyl]-1-phenylpyrazole
CID 55905030
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide
CID 38307243
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
CID 122019327
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 38307287
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide
CID 55910719
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-(dimethylamino)pyridazine-3-carboxamide
CID 56512601
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide
CID 39022160
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-benzyl-1,1-dimethylguanidine
CID 111823385
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylquinoline-4-carboxamide
CID 38307462
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide
CID 39002853
5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile
CID 60561472

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide (CID 55906732) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccccc1S(=O)(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide?
The InChIKey is DXYWIDQHJZUUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S2/c1-31(27,28)18-6-2-3-7-19(18)32(29,30)24-12-4-5-17-16(13-22)20(23)26(25-17)15-10-8-14(21)9-11-15/h2-3,6-11,24H,4-5,12,23H2,1H3.
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide has a molecular weight of 477.54 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55906732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).