N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide

C22H19F3N4O3S — CID 155926235

IUPACN-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
SMILESCCC(=O)N(CC#N)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19F3N4O3S/c1-3-21(30)28(13-12-26)33(31,32)18-10-8-17(9-11-18)29-19(14-20(27-29)22(23,24)25)16-6-4-15(2)5-7-16/h4-11,14H,3,13H2,1-2H3
InChIKeyBONKWSDXRXUHKQ-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.32
Rot. Bonds6

About N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide

N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide (PubChem CID 155926235) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
PubChem CID155926235
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC NameN-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
SMILESCCC(=O)N(CC#N)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19F3N4O3S/c1-3-21(30)28(13-12-26)33(31,32)18-10-8-17(9-11-18)29-19(14-20(27-29)22(23,24)25)16-6-4-15(2)5-7-16/h4-11,14H,3,13H2,1-2H3
InChIKeyBONKWSDXRXUHKQ-UHFFFAOYSA-N
XLogP4.32
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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4-[4-[2-Acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
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4-[5-(4-Dimethylamino-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide?
The IUPAC name of N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide (CID 155926235) is N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide is CCC(=O)N(CC#N)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide?
The InChIKey is BONKWSDXRXUHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-3-21(30)28(13-12-26)33(31,32)18-10-8-17(9-11-18)29-19(14-20(27-29)22(23,24)25)16-6-4-15(2)5-7-16/h4-11,14H,3,13H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide?
N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide has a molecular weight of 476.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 155926235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).