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

C31H35N3O — CID 46031009

IUPAC2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)C(c3ccccc3)C2)c1
InChIInChI=1S/C31H35N3O/c1-23-13-14-24(2)28(19-23)29-21-30(27-11-7-4-8-12-27)34(32-29)31(35)22-33-17-15-26(16-18-33)20-25-9-5-3-6-10-25/h3-14,19,26,30H,15-18,20-22H2,1-2H3
InChIKeyYQURGOLTVDEDQY-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.94
Rot. Bonds6

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

2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46031009) has the molecular formula C31H35N3O and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46031009
Molecular FormulaC31H35N3O
Molecular Weight465.64 g/mol
Exact Mass465.28
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)C(c3ccccc3)C2)c1
InChIInChI=1S/C31H35N3O/c1-23-13-14-24(2)28(19-23)29-21-30(27-11-7-4-8-12-27)34(32-29)31(35)22-33-17-15-26(16-18-33)20-25-9-5-3-6-10-25/h3-14,19,26,30H,15-18,20-22H2,1-2H3
InChIKeyYQURGOLTVDEDQY-UHFFFAOYSA-N
XLogP5.94
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230126
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229964
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229564
2-(4-benzylpiperazin-1-yl)-1-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031335
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229225
2-(4-benzylpiperidin-1-yl)-1-[(3S)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93227133
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228423
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229207
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-[(3S)-5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226660
ethyl 1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228381
2-(4-benzylpiperidin-1-yl)-1-[5-(2-chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029864

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 46031009) is 2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C)c(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)C(c3ccccc3)C2)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YQURGOLTVDEDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c1-23-13-14-24(2)28(19-23)29-21-30(27-11-7-4-8-12-27)34(32-29)31(35)22-33-17-15-26(16-18-33)20-25-9-5-3-6-10-25/h3-14,19,26,30H,15-18,20-22H2,1-2H3.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 465.64 g/mol, XLogP of 5.94, 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-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46031009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).