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

C28H28FN3O — CID 46031625

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2CC(c3ccccc3F)=NN2C(=O)CN2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C28H28FN3O/c1-19-11-12-23(20(2)15-19)27-16-26(24-9-5-6-10-25(24)29)30-32(27)28(33)18-31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15,27H,13-14,16-18H2,1-2H3
InChIKeyLMLSEFUUNCKYMV-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.18
Rot. Bonds4

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46031625) 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-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46031625
Molecular FormulaC28H28FN3O
Molecular Weight441.55 g/mol
Exact Mass441.22
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2CC(c3ccccc3F)=NN2C(=O)CN2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C28H28FN3O/c1-19-11-12-23(20(2)15-19)27-16-26(24-9-5-6-10-25(24)29)30-32(27)28(33)18-31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15,27H,13-14,16-18H2,1-2H3
InChIKeyLMLSEFUUNCKYMV-UHFFFAOYSA-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-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031300
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42844632
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
1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46030840
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
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229943
1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845213
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229933
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031287
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844889
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 46031625) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2CC(c3ccccc3F)=NN2C(=O)CN2CCc3ccccc3C2)c(C)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LMLSEFUUNCKYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O/c1-19-11-12-23(20(2)15-19)27-16-26(24-9-5-6-10-25(24)29)30-32(27)28(33)18-31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15,27H,13-14,16-18H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-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-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46031625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).