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

C31H36N4O2 — CID 93228694

IUPAC2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H36N4O2/c1-3-37-28-15-13-27(14-16-28)30-21-29(26-11-9-24(2)10-12-26)32-35(30)31(36)23-34-19-17-33(18-20-34)22-25-7-5-4-6-8-25/h4-16,30H,3,17-23H2,1-2H3/t30-/m0/s1
InChIKeyAJUCWNUKMFWQNH-PMERELPUSA-N
MW496.66 g/mol
LogP4.89
Rot. Bonds8

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

2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228694) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93228694
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H36N4O2/c1-3-37-28-15-13-27(14-16-28)30-21-29(26-11-9-24(2)10-12-26)32-35(30)31(36)23-34-19-17-33(18-20-34)22-25-7-5-4-6-8-25/h4-16,30H,3,17-23H2,1-2H3/t30-/m0/s1
InChIKeyAJUCWNUKMFWQNH-PMERELPUSA-N
XLogP4.89
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230001
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228849
2-(4-benzylpiperazin-1-yl)-1-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46030996
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228670
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226455
1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228675
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
1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228572
2-(4-benzylpiperazin-1-yl)-1-[3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031024
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-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93228694) is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCOc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AJUCWNUKMFWQNH-PMERELPUSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-3-37-28-15-13-27(14-16-28)30-21-29(26-11-9-24(2)10-12-26)32-35(30)31(36)23-34-19-17-33(18-20-34)22-25-7-5-4-6-8-25/h4-16,30H,3,17-23H2,1-2H3/t30-/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 496.66 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).