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

C25H28N4O2 — CID 90166945

IUPAC2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(OCCN5CCCC5)c4C3=O)cc2)cn1
InChIInChI=1S/C25H28N4O2/c1-27-17-22(15-26-27)20-9-7-19(8-10-20)16-29-18-21-5-4-6-23(24(21)25(29)30)31-14-13-28-11-2-3-12-28/h4-10,15,17H,2-3,11-14,16,18H2,1H3
InChIKeyZLAWZIXLHIZSJG-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.72
Rot. Bonds7

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

2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one (PubChem CID 90166945) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
PubChem CID90166945
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
SMILESCn1cc(-c2ccc(CN3Cc4cccc(OCCN5CCCC5)c4C3=O)cc2)cn1
InChIInChI=1S/C25H28N4O2/c1-27-17-22(15-26-27)20-9-7-19(8-10-20)16-29-18-21-5-4-6-23(24(21)25(29)30)31-14-13-28-11-2-3-12-28/h4-10,15,17H,2-3,11-14,16,18H2,1H3
InChIKeyZLAWZIXLHIZSJG-UHFFFAOYSA-N
XLogP3.72
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one?
The IUPAC name of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one (CID 90166945) is 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one is Cn1cc(-c2ccc(CN3Cc4cccc(OCCN5CCCC5)c4C3=O)cc2)cn1.
What is the InChIKey of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one?
The InChIKey is ZLAWZIXLHIZSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-27-17-22(15-26-27)20-9-7-19(8-10-20)16-29-18-21-5-4-6-23(24(21)25(29)30)31-14-13-28-11-2-3-12-28/h4-10,15,17H,2-3,11-14,16,18H2,1H3.
What are the key properties of 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one?
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one has a molecular weight of 416.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 90166945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).