6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one

C23H26ClN3O — CID 3065247

IUPAC6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one
SMILESCC1(C)CC(=O)NC(CC2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C23H26ClN3O/c1-23(2)14-19(25-22(28)15-23)12-18-13-21(16-8-10-17(24)11-9-16)27(26-18)20-6-4-3-5-7-20/h3-11,19,21H,12-15H2,1-2H3,(H,25,28)
InChIKeySKAXFRKWAHPWMV-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.34
Rot. Bonds4

About 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one

6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one (PubChem CID 3065247) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one.

Molecular Properties

Compound Name6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one
PubChem CID3065247
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one
SMILESCC1(C)CC(=O)NC(CC2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C23H26ClN3O/c1-23(2)14-19(25-22(28)15-23)12-18-13-21(16-8-10-17(24)11-9-16)27(26-18)20-6-4-3-5-7-20/h3-11,19,21H,12-15H2,1-2H3,(H,25,28)
InChIKeySKAXFRKWAHPWMV-UHFFFAOYSA-N
XLogP5.34
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one?
The IUPAC name of 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one (CID 3065247) is 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one.
What is the SMILES notation for 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one?
The canonical SMILES for 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one is CC1(C)CC(=O)NC(CC2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one?
The InChIKey is SKAXFRKWAHPWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-23(2)14-19(25-22(28)15-23)12-18-13-21(16-8-10-17(24)11-9-16)27(26-18)20-6-4-3-5-7-20/h3-11,19,21H,12-15H2,1-2H3,(H,25,28).
What are the key properties of 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one?
6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one has a molecular weight of 395.93 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]methyl]-4,4-dimethylpiperidin-2-one is sourced from PubChem (CID 3065247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).