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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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).