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

C21H21N3O — CID 20918348

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)[nH]n2)cc1C
InChIInChI=1S/C21H21N3O/c1-14-7-8-17(11-15(14)2)19-12-20(23-22-19)21(25)24-10-9-16-5-3-4-6-18(16)13-24/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)
InChIKeyVINOVJHXRQVKDA-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.89
Rot. Bonds2

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

3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 20918348) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID20918348
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)[nH]n2)cc1C
InChIInChI=1S/C21H21N3O/c1-14-7-8-17(11-15(14)2)19-12-20(23-22-19)21(25)24-10-9-16-5-3-4-6-18(16)13-24/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)
InChIKeyVINOVJHXRQVKDA-UHFFFAOYSA-N
XLogP3.89
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone (CID 20918348) is 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)[nH]n2)cc1C.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is VINOVJHXRQVKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-14-7-8-17(11-15(14)2)19-12-20(23-22-19)21(25)24-10-9-16-5-3-4-6-18(16)13-24/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 331.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 20918348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).