[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C27H24ClN3O — CID 3403383

IUPAC[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)n(-c3ccccc3Cl)n2)cc1C
InChIInChI=1S/C27H24ClN3O/c1-18-11-12-21(15-19(18)2)24-16-26(31(29-24)25-10-6-5-9-23(25)28)27(32)30-14-13-20-7-3-4-8-22(20)17-30/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeyOAJRKWBGJDAWHD-UHFFFAOYSA-N
MW441.96 g/mol
LogP6.01
Rot. Bonds3

About [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 3403383) has the molecular formula C27H24ClN3O and a molecular weight of 441.96 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID3403383
Molecular FormulaC27H24ClN3O
Molecular Weight441.96 g/mol
Exact Mass441.16
IUPAC Name[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)n(-c3ccccc3Cl)n2)cc1C
InChIInChI=1S/C27H24ClN3O/c1-18-11-12-21(15-19(18)2)24-16-26(31(29-24)25-10-6-5-9-23(25)28)27(32)30-14-13-20-7-3-4-8-22(20)17-30/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeyOAJRKWBGJDAWHD-UHFFFAOYSA-N
XLogP6.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3926712
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 7218983
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 42758347
[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5026925
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
CID 3884650
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7249326
3,4-dihydro-1H-isoquinolin-2-yl-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazol-5-yl]methanone
CID 5254172
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5139983
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3907292
(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
CID 42758695
3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 42758731

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 3403383) is [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)n(-c3ccccc3Cl)n2)cc1C.
What is the InChIKey of [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is OAJRKWBGJDAWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O/c1-18-11-12-21(15-19(18)2)24-16-26(31(29-24)25-10-6-5-9-23(25)28)27(32)30-14-13-20-7-3-4-8-22(20)17-30/h3-12,15-16H,13-14,17H2,1-2H3.
What are the key properties of [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 441.96 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 3403383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).