2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione

C21H14ClN5O3 — CID 4825610

IUPAC2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H14ClN5O3/c22-13-4-3-5-14(10-13)27-18-17(11-24-27)19(28)25(12-23-18)8-9-26-20(29)15-6-1-2-7-16(15)21(26)30/h1-7,10-12H,8-9H2
InChIKeyOQSSIJUPJROAAT-UHFFFAOYSA-N
MW419.83 g/mol
LogP2.53
Rot. Bonds4

About 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione

2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 4825610) has the molecular formula C21H14ClN5O3 and a molecular weight of 419.83 g/mol. Its IUPAC name is 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione
PubChem CID4825610
Molecular FormulaC21H14ClN5O3
Molecular Weight419.83 g/mol
Exact Mass419.08
IUPAC Name2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H14ClN5O3/c22-13-4-3-5-14(10-13)27-18-17(11-24-27)19(28)25(12-23-18)8-9-26-20(29)15-6-1-2-7-16(15)21(26)30/h1-7,10-12H,8-9H2
InChIKeyOQSSIJUPJROAAT-UHFFFAOYSA-N
XLogP2.53
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione 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-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione (CID 4825610) is 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is OQSSIJUPJROAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3/c22-13-4-3-5-14(10-13)27-18-17(11-24-27)19(28)25(12-23-18)8-9-26-20(29)15-6-1-2-7-16(15)21(26)30/h1-7,10-12H,8-9H2.
What are the key properties of 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione?
2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 419.83 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4825610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).