2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione

C18H11ClFN3O2 — CID 66752075

IUPAC2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccn(Cc2cccc(Cl)c2F)n1
InChIInChI=1S/C18H11ClFN3O2/c19-14-7-3-4-11(16(14)20)10-22-9-8-15(21-22)23-17(24)12-5-1-2-6-13(12)18(23)25/h1-9H,10H2
InChIKeyMVEKVGWYZJRYHK-UHFFFAOYSA-N
MW355.76 g/mol
LogP3.52
Rot. Bonds3

About 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione

2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione (PubChem CID 66752075) has the molecular formula C18H11ClFN3O2 and a molecular weight of 355.76 g/mol. Its IUPAC name is 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione
PubChem CID66752075
Molecular FormulaC18H11ClFN3O2
Molecular Weight355.76 g/mol
Exact Mass355.05
IUPAC Name2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccn(Cc2cccc(Cl)c2F)n1
InChIInChI=1S/C18H11ClFN3O2/c19-14-7-3-4-11(16(14)20)10-22-9-8-15(21-22)23-17(24)12-5-1-2-6-13(12)18(23)25/h1-9H,10H2
InChIKeyMVEKVGWYZJRYHK-UHFFFAOYSA-N
XLogP3.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]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-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione (CID 66752075) is 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccn(Cc2cccc(Cl)c2F)n1.
What is the InChIKey of 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is MVEKVGWYZJRYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O2/c19-14-7-3-4-11(16(14)20)10-22-9-8-15(21-22)23-17(24)12-5-1-2-6-13(12)18(23)25/h1-9H,10H2.
What are the key properties of 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione?
2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 355.76 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 66752075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).