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

C28H28FN3O — CID 93229062

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C)c([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C28H28FN3O/c1-19-7-8-20(2)25(15-19)27-16-26(22-9-11-24(29)12-10-22)30-32(27)28(33)18-31-14-13-21-5-3-4-6-23(21)17-31/h3-12,15,27H,13-14,16-18H2,1-2H3/t27-/m0/s1
InChIKeyQHOGCJLEQBUCTO-MHZLTWQESA-N
MW441.55 g/mol
LogP5.18
Rot. Bonds4

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93229062) has the molecular formula C28H28FN3O and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93229062
Molecular FormulaC28H28FN3O
Molecular Weight441.55 g/mol
Exact Mass441.22
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C)c([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C28H28FN3O/c1-19-7-8-20(2)25(15-19)27-16-26(22-9-11-24(29)12-10-22)30-32(27)28(33)18-31-14-13-21-5-3-4-6-23(21)17-31/h3-12,15,27H,13-14,16-18H2,1-2H3/t27-/m0/s1
InChIKeyQHOGCJLEQBUCTO-MHZLTWQESA-N
XLogP5.18
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93230185
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031300
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031625
2-(4-benzylpiperazin-1-yl)-1-[3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42845060
1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46030840
1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93229069
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228809
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030975
1-[(3R)-3-(2,5-dimethylphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229071
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031287
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46154154
2-[benzyl(methyl)amino]-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229154

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93229062) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C)c([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QHOGCJLEQBUCTO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28FN3O/c1-19-7-8-20(2)25(15-19)27-16-26(22-9-11-24(29)12-10-22)30-32(27)28(33)18-31-14-13-21-5-3-4-6-23(21)17-31/h3-12,15,27H,13-14,16-18H2,1-2H3/t27-/m0/s1.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 441.55 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93229062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).