2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one

C24H20N4O2 — CID 177374955

IUPAC2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one
SMILESCN1Cc2cc(COc3cccc(-c4[nH]ncc4-c4ccncc4)c3)ccc2C1=O
InChIInChI=1S/C24H20N4O2/c1-28-14-19-11-16(5-6-21(19)24(28)29)15-30-20-4-2-3-18(12-20)23-22(13-26-27-23)17-7-9-25-10-8-17/h2-13H,14-15H2,1H3,(H,26,27)
InChIKeyQMZVDKDLGHTKND-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.30
Rot. Bonds5

About 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one

2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one (PubChem CID 177374955) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one
PubChem CID177374955
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one
SMILESCN1Cc2cc(COc3cccc(-c4[nH]ncc4-c4ccncc4)c3)ccc2C1=O
InChIInChI=1S/C24H20N4O2/c1-28-14-19-11-16(5-6-21(19)24(28)29)15-30-20-4-2-3-18(12-20)23-22(13-26-27-23)17-7-9-25-10-8-17/h2-13H,14-15H2,1H3,(H,26,27)
InChIKeyQMZVDKDLGHTKND-UHFFFAOYSA-N
XLogP4.30
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one (CID 177374955) is 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one is CN1Cc2cc(COc3cccc(-c4[nH]ncc4-c4ccncc4)c3)ccc2C1=O.
What is the InChIKey of 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one?
The InChIKey is QMZVDKDLGHTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-28-14-19-11-16(5-6-21(19)24(28)29)15-30-20-4-2-3-18(12-20)23-22(13-26-27-23)17-7-9-25-10-8-17/h2-13H,14-15H2,1H3,(H,26,27).
What are the key properties of 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one?
2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one has a molecular weight of 396.45 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenoxy]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 177374955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).