2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

C25H20FN3O — CID 118468265

IUPAC2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(c1ccccc1F)C2
InChIInChI=1S/C25H20FN3O/c1-17-13-20-16-28(24-6-3-2-5-23(24)26)25(30)22(20)15-19(17)14-18-7-9-21(10-8-18)29-12-4-11-27-29/h2-13,15H,14,16H2,1H3
InChIKeyUYMPTOAEMDOYIS-UHFFFAOYSA-N
MW397.45 g/mol
LogP5.07
Rot. Bonds4

About 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 118468265) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID118468265
Molecular FormulaC25H20FN3O
Molecular Weight397.45 g/mol
Exact Mass397.16
IUPAC Name2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(c1ccccc1F)C2
InChIInChI=1S/C25H20FN3O/c1-17-13-20-16-28(24-6-3-2-5-23(24)26)25(30)22(20)15-19(17)14-18-7-9-21(10-8-18)29-12-4-11-27-29/h2-13,15H,14,16H2,1H3
InChIKeyUYMPTOAEMDOYIS-UHFFFAOYSA-N
XLogP5.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 118468265) is 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is Cc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(c1ccccc1F)C2.
What is the InChIKey of 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is UYMPTOAEMDOYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O/c1-17-13-20-16-28(24-6-3-2-5-23(24)26)25(30)22(20)15-19(17)14-18-7-9-21(10-8-18)29-12-4-11-27-29/h2-13,15H,14,16H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 397.45 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118468265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).