2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C29H30ClN3O — CID 46031319

IUPAC2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C29H30ClN3O/c30-26-13-11-25(12-14-26)28-20-27(24-9-5-2-6-10-24)31-33(28)29(34)21-32-17-15-23(16-18-32)19-22-7-3-1-4-8-22/h1-14,23,28H,15-21H2
InChIKeyBNKKTXYGTLIOSJ-UHFFFAOYSA-N
MW472.03 g/mol
LogP5.97
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46031319) has the molecular formula C29H30ClN3O and a molecular weight of 472.03 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46031319
Molecular FormulaC29H30ClN3O
Molecular Weight472.03 g/mol
Exact Mass471.21
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C29H30ClN3O/c30-26-13-11-25(12-14-26)28-20-27(24-9-5-2-6-10-24)31-33(28)29(34)21-32-17-15-23(16-18-32)19-22-7-3-1-4-8-22/h1-14,23,28H,15-21H2
InChIKeyBNKKTXYGTLIOSJ-UHFFFAOYSA-N
XLogP5.97
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

2-(4-benzylpiperidin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226660
2-(4-benzylpiperidin-1-yl)-1-[5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029864
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93227062
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228447
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228423
2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029798
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226529
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93228999
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230001
2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031009
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228679
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227012

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 46031319) is 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is O=C(CN1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is BNKKTXYGTLIOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O/c30-26-13-11-25(12-14-26)28-20-27(24-9-5-2-6-10-24)31-33(28)29(34)21-32-17-15-23(16-18-32)19-22-7-3-1-4-8-22/h1-14,23,28H,15-21H2.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 472.03 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46031319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).