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

C30H33FN4O — CID 93229234

IUPAC2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@H](c3cccc(F)c3)C2)cc1C
InChIInChI=1S/C30H33FN4O/c1-22-11-12-25(17-23(22)2)28-19-29(26-9-6-10-27(31)18-26)35(32-28)30(36)21-34-15-13-33(14-16-34)20-24-7-4-3-5-8-24/h3-12,17-18,29H,13-16,19-21H2,1-2H3/t29-/m0/s1
InChIKeyXSUIHIBKQDVHPU-LJAQVGFWSA-N
MW484.62 g/mol
LogP4.94
Rot. Bonds6

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

2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93229234) has the molecular formula C30H33FN4O and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93229234
Molecular FormulaC30H33FN4O
Molecular Weight484.62 g/mol
Exact Mass484.26
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@H](c3cccc(F)c3)C2)cc1C
InChIInChI=1S/C30H33FN4O/c1-22-11-12-25(17-23(22)2)28-19-29(26-9-6-10-27(31)18-26)35(32-28)30(36)21-34-15-13-33(14-16-34)20-24-7-4-3-5-8-24/h3-12,17-18,29H,13-16,19-21H2,1-2H3/t29-/m0/s1
InChIKeyXSUIHIBKQDVHPU-LJAQVGFWSA-N
XLogP4.94
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226455
2-(4-acetylpiperazin-1-yl)-1-[5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46030066
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228803
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-[3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42845060
2-chloro-1-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93143934
2-[cyclohexyl(methyl)amino]-1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031183
2-(4-benzylpiperidin-1-yl)-1-[(3R)-5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228423
1-[5-(2,5-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 46031220

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93229234) is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccccc4)CC3)[C@H](c3cccc(F)c3)C2)cc1C.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XSUIHIBKQDVHPU-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33FN4O/c1-22-11-12-25(17-23(22)2)28-19-29(26-9-6-10-27(31)18-26)35(32-28)30(36)21-34-15-13-33(14-16-34)20-24-7-4-3-5-8-24/h3-12,17-18,29H,13-16,19-21H2,1-2H3/t29-/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 484.62 g/mol, XLogP of 4.94, 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-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93229234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).