7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

C20H19N3O2 — CID 90166796

IUPAC7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCOc1cccc2c1C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)C2
InChIInChI=1S/C20H19N3O2/c1-22-12-17(10-21-22)15-8-6-14(7-9-15)11-23-13-16-4-3-5-18(25-2)19(16)20(23)24/h3-10,12H,11,13H2,1-2H3
InChIKeyWKGOOWBHKPITOF-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.25
Rot. Bonds4

About 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one

7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 90166796) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID90166796
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESCOc1cccc2c1C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)C2
InChIInChI=1S/C20H19N3O2/c1-22-12-17(10-21-22)15-8-6-14(7-9-15)11-23-13-16-4-3-5-18(25-2)19(16)20(23)24/h3-10,12H,11,13H2,1-2H3
InChIKeyWKGOOWBHKPITOF-UHFFFAOYSA-N
XLogP3.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-hydroxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167325
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
CID 90166945
7-(2-methoxy-4-nitrophenoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377159
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(3-phenylmethoxypropoxy)-3H-isoindol-1-one
CID 118377450
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one
CID 118377385
7-(1,1-difluoro-2-oxo-2-piperidin-1-ylethoxy)-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377371
3-fluoro-2-[[2-[[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118376995
4-fluoro-3-[[2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]oxy]benzonitrile
CID 90166999
7-methoxy-2-methyl-3H-isoindol-1-one
CID 84717848
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167308
2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one
CID 90167047
2-methoxy-6-(1-methylpyrazol-4-yl)phenol
CID 83130518

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one (CID 90166796) is 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is COc1cccc2c1C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1)C2.
What is the InChIKey of 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is WKGOOWBHKPITOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-22-12-17(10-21-22)15-8-6-14(7-9-15)11-23-13-16-4-3-5-18(25-2)19(16)20(23)24/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one?
7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 333.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 90166796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).