2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C30H32FN3O — CID 93228423

IUPAC2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc([C@H]2CC(c3cccc(F)c3)=NN2C(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H32FN3O/c1-22-10-12-25(13-11-22)29-20-28(26-8-5-9-27(31)19-26)32-34(29)30(35)21-33-16-14-24(15-17-33)18-23-6-3-2-4-7-23/h2-13,19,24,29H,14-18,20-21H2,1H3/t29-/m1/s1
InChIKeyRWDFZHYGTZFTIW-GDLZYMKVSA-N
MW469.60 g/mol
LogP5.77
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228423) has the molecular formula C30H32FN3O and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93228423
Molecular FormulaC30H32FN3O
Molecular Weight469.60 g/mol
Exact Mass469.25
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc([C@H]2CC(c3cccc(F)c3)=NN2C(=O)CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H32FN3O/c1-22-10-12-25(13-11-22)29-20-28(26-8-5-9-27(31)19-26)32-34(29)30(35)21-33-16-14-24(15-17-33)18-23-6-3-2-4-7-23/h2-13,19,24,29H,14-18,20-21H2,1H3/t29-/m1/s1
InChIKeyRWDFZHYGTZFTIW-GDLZYMKVSA-N
XLogP5.77
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031319
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-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230080
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)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226455
1-[(3S)-3-(4-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93229722
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230001
ethyl 1-[2-[5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46030791
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229234
2-(diethylamino)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228415
2-(4-benzylpiperidin-1-yl)-1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029798

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93228423) is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc([C@H]2CC(c3cccc(F)c3)=NN2C(=O)CN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RWDFZHYGTZFTIW-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32FN3O/c1-22-10-12-25(13-11-22)29-20-28(26-8-5-9-27(31)19-26)32-34(29)30(35)21-33-16-14-24(15-17-33)18-23-6-3-2-4-7-23/h2-13,19,24,29H,14-18,20-21H2,1H3/t29-/m1/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 469.60 g/mol, XLogP of 5.77, 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-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).