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

C29H31N3O — CID 46031300

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCc4ccccc4C3)C(c3ccccc3C)C2)c(C)c1
InChIInChI=1S/C29H31N3O/c1-20-12-13-25(22(3)16-20)27-17-28(26-11-7-4-8-21(26)2)32(30-27)29(33)19-31-15-14-23-9-5-6-10-24(23)18-31/h4-13,16,28H,14-15,17-19H2,1-3H3
InChIKeySBKVFUMURSZDEY-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.35
Rot. Bonds4

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46031300) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46031300
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCc4ccccc4C3)C(c3ccccc3C)C2)c(C)c1
InChIInChI=1S/C29H31N3O/c1-20-12-13-25(22(3)16-20)27-17-28(26-11-7-4-8-21(26)2)32(30-27)29(33)19-31-15-14-23-9-5-6-10-24(23)18-31/h4-13,16,28H,14-15,17-19H2,1-3H3
InChIKeySBKVFUMURSZDEY-UHFFFAOYSA-N
XLogP5.35
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-(2,4-dimethylphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031625
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229480
1-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93229483
1-[3-(2-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46030840
ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227997
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-[(3S)-3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229062
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031287
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
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229933
1-[5-(2,4-dimethylphenyl)-3-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46031158

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 46031300) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN3CCc4ccccc4C3)C(c3ccccc3C)C2)c(C)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is SBKVFUMURSZDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-20-12-13-25(22(3)16-20)27-17-28(26-11-7-4-8-21(26)2)32(30-27)29(33)19-31-15-14-23-9-5-6-10-24(23)18-31/h4-13,16,28H,14-15,17-19H2,1-3H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 437.59 g/mol, XLogP of 5.35, 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-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46031300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).