2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C25H30N4O2 — CID 46030066

IUPAC2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)CC2c2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c1-18-9-10-22(15-19(18)2)23-16-24(21-7-5-4-6-8-21)29(26-23)25(31)17-27-11-13-28(14-12-27)20(3)30/h4-10,15,24H,11-14,16-17H2,1-3H3
InChIKeyZNXSKKBYTMXLEB-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.15
Rot. Bonds4

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

2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46030066) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46030066
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)CC2c2ccccc2)CC1
InChIInChI=1S/C25H30N4O2/c1-18-9-10-22(15-19(18)2)23-16-24(21-7-5-4-6-8-21)29(26-23)25(31)17-27-11-13-28(14-12-27)20(3)30/h4-10,15,24H,11-14,16-17H2,1-3H3
InChIKeyZNXSKKBYTMXLEB-UHFFFAOYSA-N
XLogP3.15
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226900
2-chloro-1-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93143934
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229234
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 4852952
ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632081
1-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93226642
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
1-[5-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030875
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230001
1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229071
1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93229069

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 46030066) is 2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)c(C)c3)CC2c2ccccc2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ZNXSKKBYTMXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-9-10-22(15-19(18)2)23-16-24(21-7-5-4-6-8-21)29(26-23)25(31)17-27-11-13-28(14-12-27)20(3)30/h4-10,15,24H,11-14,16-17H2,1-3H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 418.54 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46030066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).