N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

C25H26FN3O3S — CID 55610507

IUPACN-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=CC(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C25H26FN3O3S/c1-17-24(18(2)29(28-17)21-11-7-19(26)8-12-21)15-16-25(30)27-20-9-13-23(14-10-20)33(31,32)22-5-3-4-6-22/h7-16,22H,3-6H2,1-2H3,(H,27,30)
InChIKeyHVQQZBJHJSIELY-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.00
Rot. Bonds6

About N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 55610507) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID55610507
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC NameN-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=CC(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C25H26FN3O3S/c1-17-24(18(2)29(28-17)21-11-7-19(26)8-12-21)15-16-25(30)27-20-9-13-23(14-10-20)33(31,32)22-5-3-4-6-22/h7-16,22H,3-6H2,1-2H3,(H,27,30)
InChIKeyHVQQZBJHJSIELY-UHFFFAOYSA-N
XLogP5.00
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55429860
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2478592
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 832036
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
N-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528887
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7929468
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (CID 55610507) is N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C=CC(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is HVQQZBJHJSIELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-17-24(18(2)29(28-17)21-11-7-19(26)8-12-21)15-16-25(30)27-20-9-13-23(14-10-20)33(31,32)22-5-3-4-6-22/h7-16,22H,3-6H2,1-2H3,(H,27,30).
What are the key properties of N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 467.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 55610507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).