2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one

C21H19N3O2 — CID 164572220

IUPAC2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
SMILESCOc1cccc(Cn2ccc3cc(-c4cn[nH]c4C)ccc3c2=O)c1
InChIInChI=1S/C21H19N3O2/c1-14-20(12-22-23-14)16-6-7-19-17(11-16)8-9-24(21(19)25)13-15-4-3-5-18(10-15)26-2/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyIMWHLFNITPIQBG-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.76
Rot. Bonds4

About 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one

2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one (PubChem CID 164572220) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
PubChem CID164572220
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
SMILESCOc1cccc(Cn2ccc3cc(-c4cn[nH]c4C)ccc3c2=O)c1
InChIInChI=1S/C21H19N3O2/c1-14-20(12-22-23-14)16-6-7-19-17(11-16)8-9-24(21(19)25)13-15-4-3-5-18(10-15)26-2/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyIMWHLFNITPIQBG-UHFFFAOYSA-N
XLogP3.76
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 164572597
N-(2-fluoro-4-pyridinyl)-3-[[6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
CID 167403795
6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
2-[(3-hydroxyphenyl)methyl]-6-(1H-pyrazol-4-yl)isoquinolin-1-one
CID 164572327
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one
CID 164572465
3-bromo-1-[(3-methoxyphenyl)methyl]pyridin-2-one
CID 114761033
2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
CID 82151488
1-[(3-methoxyphenyl)methyl]-7-methylindole
CID 123473530
3-[[1-oxo-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]isoquinolin-2-yl]methyl]-N-(4-sulfamoylphenyl)benzamide
CID 167162428
8-fluoro-3-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
CID 155594072
2-benzyl-6-(4-hydroxyphenyl)isoquinolin-1-one
CID 171782193
1-ethyl-3-[(3-methoxyphenyl)methyl]imidazol-2-one
CID 116624332

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one (CID 164572220) is 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one is COc1cccc(Cn2ccc3cc(-c4cn[nH]c4C)ccc3c2=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one?
The InChIKey is IMWHLFNITPIQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14-20(12-22-23-14)16-6-7-19-17(11-16)8-9-24(21(19)25)13-15-4-3-5-18(10-15)26-2/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one?
2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one has a molecular weight of 345.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 164572220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).