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

C30H32ClN3O2 — CID 93228562

IUPAC2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1C1=NN(C(=O)CN2CCC(Cc3ccccc3)CC2)[C@H](c2ccccc2Cl)C1
InChIInChI=1S/C30H32ClN3O2/c1-36-29-14-8-6-12-25(29)27-20-28(24-11-5-7-13-26(24)31)34(32-27)30(35)21-33-17-15-23(16-18-33)19-22-9-3-2-4-10-22/h2-14,23,28H,15-21H2,1H3/t28-/m0/s1
InChIKeyAUCYSILZISDWEZ-NDEPHWFRSA-N
MW502.06 g/mol
LogP5.98
Rot. Bonds7

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

2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228562) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93228562
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1C1=NN(C(=O)CN2CCC(Cc3ccccc3)CC2)[C@H](c2ccccc2Cl)C1
InChIInChI=1S/C30H32ClN3O2/c1-36-29-14-8-6-12-25(29)27-20-28(24-11-5-7-13-26(24)31)34(32-27)30(35)21-33-17-15-23(16-18-33)19-22-9-3-2-4-10-22/h2-14,23,28H,15-21H2,1H3/t28-/m0/s1
InChIKeyAUCYSILZISDWEZ-NDEPHWFRSA-N
XLogP5.98
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46030853
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229225
1-[3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030845
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228447
ethyl 1-[2-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228553
1-[(3R)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228543
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
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
1-[2-[(3R)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 93227688
1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 93228550

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93228562) is 2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccccc1C1=NN(C(=O)CN2CCC(Cc3ccccc3)CC2)[C@H](c2ccccc2Cl)C1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AUCYSILZISDWEZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-36-29-14-8-6-12-25(29)27-20-28(24-11-5-7-13-26(24)31)34(32-27)30(35)21-33-17-15-23(16-18-33)19-22-9-3-2-4-10-22/h2-14,23,28H,15-21H2,1H3/t28-/m0/s1.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperidin-1-yl)-1-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 502.06 g/mol, XLogP of 5.98, 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-[(3S)-3-(2-chlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).