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

C26H22FN3O — CID 118468341

IUPAC2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1C)CN(c1ccccc1F)C2=O
InChIInChI=1S/C26H22FN3O/c1-17-18(2)23-16-29(25-7-4-3-6-24(25)27)26(31)22(23)15-20(17)14-19-8-10-21(11-9-19)30-13-5-12-28-30/h3-13,15H,14,16H2,1-2H3
InChIKeyDEHYORAJRNUPBM-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.38
Rot. Bonds4

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

2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 118468341) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID118468341
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1C)CN(c1ccccc1F)C2=O
InChIInChI=1S/C26H22FN3O/c1-17-18(2)23-16-29(25-7-4-3-6-24(25)27)26(31)22(23)15-20(17)14-19-8-10-21(11-9-19)30-13-5-12-28-30/h3-13,15H,14,16H2,1-2H3
InChIKeyDEHYORAJRNUPBM-UHFFFAOYSA-N
XLogP5.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 118468341) is 2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1C)CN(c1ccccc1F)C2=O.
What is the InChIKey of 2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is DEHYORAJRNUPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-17-18(2)23-16-29(25-7-4-3-6-24(25)27)26(31)22(23)15-20(17)14-19-8-10-21(11-9-19)30-13-5-12-28-30/h3-13,15H,14,16H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 411.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4,5-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118468341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).