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

C31H35N3O2 — CID 93230080

IUPAC2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C31H35N3O2/c1-23-8-6-11-26(18-23)29-21-30(27-12-7-13-28(20-27)36-2)34(32-29)31(35)22-33-16-14-25(15-17-33)19-24-9-4-3-5-10-24/h3-13,18,20,25,30H,14-17,19,21-22H2,1-2H3/t30-/m1/s1
InChIKeyFNPSIHGFXZHTCJ-SSEXGKCCSA-N
MW481.64 g/mol
LogP5.64
Rot. Bonds7

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

2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93230080) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93230080
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C31H35N3O2/c1-23-8-6-11-26(18-23)29-21-30(27-12-7-13-28(20-27)36-2)34(32-29)31(35)22-33-16-14-25(15-17-33)19-24-9-4-3-5-10-24/h3-13,18,20,25,30H,14-17,19,21-22H2,1-2H3/t30-/m1/s1
InChIKeyFNPSIHGFXZHTCJ-SSEXGKCCSA-N
XLogP5.64
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
1-[2-[3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 42844861
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-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031009
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-(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-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228670
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227012
1-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 75458823

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93230080) is 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is FNPSIHGFXZHTCJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-23-8-6-11-26(18-23)29-21-30(27-12-7-13-28(20-27)36-2)34(32-29)31(35)22-33-16-14-25(15-17-33)19-24-9-4-3-5-10-24/h3-13,18,20,25,30H,14-17,19,21-22H2,1-2H3/t30-/m1/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 481.64 g/mol, XLogP of 5.64, 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-(3-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93230080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).