2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile

C20H17N5O3 — CID 53327266

IUPAC2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(-c2ccc3c(c2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC
InChIInChI=1S/C20H17N5O3/c1-27-18-8-14(9-22-19(18)28-2)13-3-4-17-15(7-13)11-25(20(17)26)16-10-23-24(12-16)6-5-21/h3-4,7-10,12H,6,11H2,1-2H3
InChIKeyMAOAPMBIOHALLE-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.65
Rot. Bonds5

About 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile

2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile (PubChem CID 53327266) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile
PubChem CID53327266
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(-c2ccc3c(c2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC
InChIInChI=1S/C20H17N5O3/c1-27-18-8-14(9-22-19(18)28-2)13-3-4-17-15(7-13)11-25(20(17)26)16-10-23-24(12-16)6-5-21/h3-4,7-10,12H,6,11H2,1-2H3
InChIKeyMAOAPMBIOHALLE-UHFFFAOYSA-N
XLogP2.65
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile (CID 53327266) is 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile is COc1cc(-c2ccc3c(c2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC.
What is the InChIKey of 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is MAOAPMBIOHALLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-27-18-8-14(9-22-19(18)28-2)13-3-4-17-15(7-13)11-25(20(17)26)16-10-23-24(12-16)6-5-21/h3-4,7-10,12H,6,11H2,1-2H3.
What are the key properties of 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile?
2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 375.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 53327266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).