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

C31H35N3O3 — CID 155552076

IUPAC1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCC(Cc5ccccc5)CC4)cc3)C2)cc1OC
InChIInChI=1S/C31H35N3O3/c1-22(35)34-29(21-28(32-34)26-11-14-30(36-2)31(20-26)37-3)25-9-12-27(13-10-25)33-17-15-24(16-18-33)19-23-7-5-4-6-8-23/h4-14,20,24,29H,15-19,21H2,1-3H3
InChIKeyIXJVMRAZMGPUJK-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.86
Rot. Bonds7

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

1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 155552076) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID155552076
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCC(Cc5ccccc5)CC4)cc3)C2)cc1OC
InChIInChI=1S/C31H35N3O3/c1-22(35)34-29(21-28(32-34)26-11-14-30(36-2)31(20-26)37-3)25-9-12-27(13-10-25)33-17-15-24(16-18-33)19-23-7-5-4-6-8-23/h4-14,20,24,29H,15-19,21H2,1-3H3
InChIKeyIXJVMRAZMGPUJK-UHFFFAOYSA-N
XLogP5.86
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 155552076) is 1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCC(Cc5ccccc5)CC4)cc3)C2)cc1OC.
What is the InChIKey of 1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is IXJVMRAZMGPUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-22(35)34-29(21-28(32-34)26-11-14-30(36-2)31(20-26)37-3)25-9-12-27(13-10-25)33-17-15-24(16-18-33)19-23-7-5-4-6-8-23/h4-14,20,24,29H,15-19,21H2,1-3H3.
What are the key properties of 1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 497.64 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-benzylpiperidin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 155552076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).