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

C26H32N4O3 — CID 93229810

IUPAC2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1[C@@H]1CC(c2ccc(C)cc2C)=NN1C(=O)CN1CCN(C(C)=O)CC1
InChIInChI=1S/C26H32N4O3/c1-18-9-10-21(19(2)15-18)23-16-24(22-7-5-6-8-25(22)33-4)30(27-23)26(32)17-28-11-13-29(14-12-28)20(3)31/h5-10,15,24H,11-14,16-17H2,1-4H3/t24-/m0/s1
InChIKeyILVWUBYCMXHSIC-DEOSSOPVSA-N
MW448.57 g/mol
LogP3.15
Rot. Bonds5

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

2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93229810) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93229810
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccccc1[C@@H]1CC(c2ccc(C)cc2C)=NN1C(=O)CN1CCN(C(C)=O)CC1
InChIInChI=1S/C26H32N4O3/c1-18-9-10-21(19(2)15-18)23-16-24(22-7-5-6-8-25(22)33-4)30(27-23)26(32)17-28-11-13-29(14-12-28)20(3)31/h5-10,15,24H,11-14,16-17H2,1-4H3/t24-/m0/s1
InChIKeyILVWUBYCMXHSIC-DEOSSOPVSA-N
XLogP3.15
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229833
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229933
2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226900
1-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229825
ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227997
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46154023
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229480
1-[5-(2,5-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 42845184
2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228193
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229943
1-[(3R)-3-(2-chlorophenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228505
1-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93229483

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93229810) is 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccccc1[C@@H]1CC(c2ccc(C)cc2C)=NN1C(=O)CN1CCN(C(C)=O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is ILVWUBYCMXHSIC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18-9-10-21(19(2)15-18)23-16-24(22-7-5-6-8-25(22)33-4)30(27-23)26(32)17-28-11-13-29(14-12-28)20(3)31/h5-10,15,24H,11-14,16-17H2,1-4H3/t24-/m0/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 448.57 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93229810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).