2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C32H38N4O — CID 93229207

IUPAC2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@@H](c3cc(C)ccc3C)C2)c1
InChIInChI=1S/C32H38N4O/c1-23-10-12-25(3)28(18-23)30-20-31(29-19-24(2)11-13-26(29)4)36(33-30)32(37)22-35-16-14-34(15-17-35)21-27-8-6-5-7-9-27/h5-13,18-19,31H,14-17,20-22H2,1-4H3/t31-/m1/s1
InChIKeyPHJAFURWAHIHMD-WJOKGBTCSA-N
MW494.68 g/mol
LogP5.42
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93229207) has the molecular formula C32H38N4O and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93229207
Molecular FormulaC32H38N4O
Molecular Weight494.68 g/mol
Exact Mass494.30
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C)c(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@@H](c3cc(C)ccc3C)C2)c1
InChIInChI=1S/C32H38N4O/c1-23-10-12-25(3)28(18-23)30-20-31(29-19-24(2)11-13-26(29)4)36(33-30)32(37)22-35-16-14-34(15-17-35)21-27-8-6-5-7-9-27/h5-13,18-19,31H,14-17,20-22H2,1-4H3/t31-/m1/s1
InChIKeyPHJAFURWAHIHMD-WJOKGBTCSA-N
XLogP5.42
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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
1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845213
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229964
1-[3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42845070
2-(4-benzylpiperidin-1-yl)-1-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46031009
1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229825
2-(4-benzylpiperidin-1-yl)-1-[(3R)-3-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229225
2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229833
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-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46030996

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93229207) is 2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C)c(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@@H](c3cc(C)ccc3C)C2)c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is PHJAFURWAHIHMD-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H38N4O/c1-23-10-12-25(3)28(18-23)30-20-31(29-19-24(2)11-13-26(29)4)36(33-30)32(37)22-35-16-14-34(15-17-35)21-27-8-6-5-7-9-27/h5-13,18-19,31H,14-17,20-22H2,1-4H3/t31-/m1/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 494.68 g/mol, XLogP of 5.42, 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-[(3R)-3,5-bis(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93229207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).