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

C28H29N3O2 — CID 46031287

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2=NN(C(=O)CN3CCc4ccccc4C3)C(c3ccccc3C)C2)c1
InChIInChI=1S/C28H29N3O2/c1-20-8-3-6-13-25(20)27-17-26(22-11-7-12-24(16-22)33-2)29-31(27)28(32)19-30-15-14-21-9-4-5-10-23(21)18-30/h3-13,16,27H,14-15,17-19H2,1-2H3
InChIKeyHPZYUZLSJIWYRT-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.74
Rot. Bonds5

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46031287) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46031287
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cccc(C2=NN(C(=O)CN3CCc4ccccc4C3)C(c3ccccc3C)C2)c1
InChIInChI=1S/C28H29N3O2/c1-20-8-3-6-13-25(20)27-17-26(22-11-7-12-24(16-22)33-2)29-31(27)28(32)19-30-15-14-21-9-4-5-10-23(21)18-30/h3-13,16,27H,14-15,17-19H2,1-2H3
InChIKeyHPZYUZLSJIWYRT-UHFFFAOYSA-N
XLogP4.74
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93229459
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
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-[(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
1-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 93226788
1-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229431
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-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46153897
1-[3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46029839
1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845242

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 46031287) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1cccc(C2=NN(C(=O)CN3CCc4ccccc4C3)C(c3ccccc3C)C2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HPZYUZLSJIWYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-8-3-6-13-25(20)27-17-26(22-11-7-12-24(16-22)33-2)29-31(27)28(32)19-30-15-14-21-9-4-5-10-23(21)18-30/h3-13,16,27H,14-15,17-19H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 439.56 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46031287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).