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

C30H33FN4O3 — CID 93228774

IUPAC2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C30H33FN4O3/c1-37-25-12-13-26(29(18-25)38-2)28-19-27(23-8-10-24(31)11-9-23)32-35(28)30(36)21-34-16-14-33(15-17-34)20-22-6-4-3-5-7-22/h3-13,18,28H,14-17,19-21H2,1-2H3/t28-/m0/s1
InChIKeyAKCVVEAEJCOLQX-NDEPHWFRSA-N
MW516.62 g/mol
LogP4.34
Rot. Bonds8

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

2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228774) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93228774
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C30H33FN4O3/c1-37-25-12-13-26(29(18-25)38-2)28-19-27(23-8-10-24(31)11-9-23)32-35(28)30(36)21-34-16-14-33(15-17-34)20-22-6-4-3-5-7-22/h3-13,18,28H,14-17,19-21H2,1-2H3/t28-/m0/s1
InChIKeyAKCVVEAEJCOLQX-NDEPHWFRSA-N
XLogP4.34
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228803
2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030961
2-(4-benzylpiperazin-1-yl)-1-[3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031024
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228820
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228821
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229252
1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 46030500
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226455
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228797
1-[3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46030714
1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 42844963

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93228774) is 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AKCVVEAEJCOLQX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-37-25-12-13-26(29(18-25)38-2)28-19-27(23-8-10-24(31)11-9-23)32-35(28)30(36)21-34-16-14-33(15-17-34)20-22-6-4-3-5-7-22/h3-13,18,28H,14-17,19-21H2,1-2H3/t28-/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 516.62 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).