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

C31H36N4O3 — CID 93228670

IUPAC2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc([C@@H]2CC(c3cccc(OC)c3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H36N4O3/c1-3-38-27-14-12-25(13-15-27)30-21-29(26-10-7-11-28(20-26)37-2)32-35(30)31(36)23-34-18-16-33(17-19-34)22-24-8-5-4-6-9-24/h4-15,20,30H,3,16-19,21-23H2,1-2H3/t30-/m0/s1
InChIKeyWPHBEBZGRHCBAZ-PMERELPUSA-N
MW512.65 g/mol
LogP4.59
Rot. Bonds9

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

2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228670) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93228670
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc([C@@H]2CC(c3cccc(OC)c3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H36N4O3/c1-3-38-27-14-12-25(13-15-27)30-21-29(26-10-7-11-28(20-26)37-2)32-35(30)31(36)23-34-18-16-33(17-19-34)22-24-8-5-4-6-9-24/h4-15,20,30H,3,16-19,21-23H2,1-2H3/t30-/m0/s1
InChIKeyWPHBEBZGRHCBAZ-PMERELPUSA-N
XLogP4.59
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228679
1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228669
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228694
1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228675
1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46029875
1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46030908
1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46030914
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229252
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228803
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230001
1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 93227647
2-(4-benzylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844881

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93228670) is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCOc1ccc([C@@H]2CC(c3cccc(OC)c3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is WPHBEBZGRHCBAZ-PMERELPUSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-3-38-27-14-12-25(13-15-27)30-21-29(26-10-7-11-28(20-26)37-2)32-35(30)31(36)23-34-18-16-33(17-19-34)22-24-8-5-4-6-9-24/h4-15,20,30H,3,16-19,21-23H2,1-2H3/t30-/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 512.65 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).