N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide

C23H25FN4O3S — CID 55766709

IUPACN-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C=Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C23H25FN4O3S/c1-28(23(29)14-7-17-5-12-20(13-6-17)27-32(2,30)31)15-3-4-21-16-22(26-25-21)18-8-10-19(24)11-9-18/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,26)
InChIKeyFWBJHECJIMNAAK-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.69
Rot. Bonds9

About N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide

N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide (PubChem CID 55766709) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
PubChem CID55766709
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC NameN-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C=Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C23H25FN4O3S/c1-28(23(29)14-7-17-5-12-20(13-6-17)27-32(2,30)31)15-3-4-21-16-22(26-25-21)18-8-10-19(24)11-9-18/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,26)
InChIKeyFWBJHECJIMNAAK-UHFFFAOYSA-N
XLogP3.69
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide (CID 55766709) is N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)C=Cc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide?
The InChIKey is FWBJHECJIMNAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-28(23(29)14-7-17-5-12-20(13-6-17)27-32(2,30)31)15-3-4-21-16-22(26-25-21)18-8-10-19(24)11-9-18/h5-14,16,27H,3-4,15H2,1-2H3,(H,25,26).
What are the key properties of N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide?
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide has a molecular weight of 456.54 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 55766709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).