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

C29H32N4O — CID 93228849

IUPAC2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C29H32N4O/c1-23-12-14-25(15-13-23)27-20-28(26-10-6-3-7-11-26)33(30-27)29(34)22-32-18-16-31(17-19-32)21-24-8-4-2-5-9-24/h2-15,28H,16-22H2,1H3/t28-/m0/s1
InChIKeyPHOJGARWIFASNV-NDEPHWFRSA-N
MW452.60 g/mol
LogP4.49
Rot. Bonds6

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

2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228849) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93228849
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C29H32N4O/c1-23-12-14-25(15-13-23)27-20-28(26-10-6-3-7-11-26)33(30-27)29(34)22-32-18-16-31(17-19-32)21-24-8-4-2-5-9-24/h2-15,28H,16-22H2,1H3/t28-/m0/s1
InChIKeyPHOJGARWIFASNV-NDEPHWFRSA-N
XLogP4.49
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230001
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226455
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-ethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228694
2-(4-benzylpiperazin-1-yl)-1-[3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42845060
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)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229234
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229564
2-(4-benzylpiperazin-1-yl)-1-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031335
2-(4-benzylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844881
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-[3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031024

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 93228849) is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is PHOJGARWIFASNV-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H32N4O/c1-23-12-14-25(15-13-23)27-20-28(26-10-6-3-7-11-26)33(30-27)29(34)22-32-18-16-31(17-19-32)21-24-8-4-2-5-9-24/h2-15,28H,16-22H2,1H3/t28-/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 452.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).