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

C30H34N4O3 — CID 155531048

IUPAC1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)C2)cc1OC
InChIInChI=1S/C30H34N4O3/c1-22(35)34-28(20-27(31-34)25-11-14-29(36-2)30(19-25)37-3)24-9-12-26(13-10-24)33-17-15-32(16-18-33)21-23-7-5-4-6-8-23/h4-14,19,28H,15-18,20-21H2,1-3H3
InChIKeyZGJSFIWQYSMRDC-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.72
Rot. Bonds7

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

1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 155531048) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID155531048
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)C2)cc1OC
InChIInChI=1S/C30H34N4O3/c1-22(35)34-28(20-27(31-34)25-11-14-29(36-2)30(19-25)37-3)24-9-12-26(13-10-24)33-17-15-32(16-18-33)21-23-7-5-4-6-8-23/h4-14,19,28H,15-18,20-21H2,1-3H3
InChIKeyZGJSFIWQYSMRDC-UHFFFAOYSA-N
XLogP4.72
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bay-1238097
CID 118237331
4-(3,4-Dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10428730
3-(3,4-Dimethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883145
6-(3,4-Dimethoxyphenyl)-2-phenyl-4,5-dihydropyridazin-3-one
CID 11109680
2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
CID 9806981
4-(3,4-Dimethoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690950
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 44318686
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 44318693
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 3122025
N'-(3,4-dimethoxybenzylidene)-3-(4-phenyl-1-piperazinyl)propanohydrazide
CID 5435009
5-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]pentanamide
CID 9829555
6-(3,4-Dimethoxyphenyl)-5-methyl-2-phenyl-4,5-dihydropyridazin-3-one
CID 10903429

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 155531048) is 1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)C2)cc1OC.
What is the InChIKey of 1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ZGJSFIWQYSMRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-22(35)34-28(20-27(31-34)25-11-14-29(36-2)30(19-25)37-3)24-9-12-26(13-10-24)33-17-15-32(16-18-33)21-23-7-5-4-6-8-23/h4-14,19,28H,15-18,20-21H2,1-3H3.
What are the key properties of 1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 498.63 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 155531048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).