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

C30H32FN3O2 — CID 93227012

IUPAC2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccccc3F)C2)cc1
InChIInChI=1S/C30H32FN3O2/c1-36-25-13-11-24(12-14-25)28-20-29(26-9-5-6-10-27(26)31)34(32-28)30(35)21-33-17-15-23(16-18-33)19-22-7-3-2-4-8-22/h2-14,23,29H,15-21H2,1H3/t29-/m1/s1
InChIKeyHLIKFSJPPFRUJF-GDLZYMKVSA-N
MW485.60 g/mol
LogP5.47
Rot. Bonds7

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

2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93227012) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93227012
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccccc3F)C2)cc1
InChIInChI=1S/C30H32FN3O2/c1-36-25-13-11-24(12-14-25)28-20-29(26-9-5-6-10-27(26)31)34(32-28)30(35)21-33-17-15-23(16-18-33)19-22-7-3-2-4-8-22/h2-14,23,29H,15-21H2,1H3/t29-/m1/s1
InChIKeyHLIKFSJPPFRUJF-GDLZYMKVSA-N
XLogP5.47
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93227310
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229964
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-[ethyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030031
2-(4-benzylpiperidin-1-yl)-1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031319
2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228562
2-(4-benzylpiperidin-1-yl)-1-[(3S)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93227133
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93226986
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230080

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93227012) is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CN3CCC(Cc4ccccc4)CC3)[C@@H](c3ccccc3F)C2)cc1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HLIKFSJPPFRUJF-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-36-25-13-11-24(12-14-25)28-20-29(26-9-5-6-10-27(26)31)34(32-28)30(35)21-33-17-15-23(16-18-33)19-22-7-3-2-4-8-22/h2-14,23,29H,15-21H2,1H3/t29-/m1/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 485.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93227012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).