6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one

C26H28FN3O2 — CID 118468377

IUPAC6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)cc2F)cc2c(c1C)CN(CC1CCCO1)C2=O
InChIInChI=1S/C26H28FN3O2/c1-16-17(2)23-15-30(14-21-5-4-10-32-21)26(31)22(23)12-20(16)11-18-6-7-19(13-24(18)27)25-8-9-29(3)28-25/h6-9,12-13,21H,4-5,10-11,14-15H2,1-3H3
InChIKeyGWPMBZYVXFUTOA-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.57
Rot. Bonds5

About 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one

6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 118468377) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID118468377
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-c3ccn(C)n3)cc2F)cc2c(c1C)CN(CC1CCCO1)C2=O
InChIInChI=1S/C26H28FN3O2/c1-16-17(2)23-15-30(14-21-5-4-10-32-21)26(31)22(23)12-20(16)11-18-6-7-19(13-24(18)27)25-8-9-29(3)28-25/h6-9,12-13,21H,4-5,10-11,14-15H2,1-3H3
InChIKeyGWPMBZYVXFUTOA-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

Tak-071
CID 92042879
3-(2,4-dimethylbenzoyl)-1-(4-fluorobenzoyl)-1H-pyrazole
CID 680939
WO2022115301, Example 24
CID 163382469
1-(4-fluorophenyl)-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 16547667
2-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-6-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 137641384
2-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 137654747
5-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216707
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-2-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 146216716
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216735
5-[[2,6-difluoro-4-(2-methylindazol-7-yl)phenyl]methyl]-1-(oxolan-2-ylmethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 146216741
1-benzyl-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 16320600
6-(2,4-Difluorophenyl)-4-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroisoindol-1-one
CID 172298754

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (CID 118468377) is 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is Cc1c(Cc2ccc(-c3ccn(C)n3)cc2F)cc2c(c1C)CN(CC1CCCO1)C2=O.
What is the InChIKey of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is GWPMBZYVXFUTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-16-17(2)23-15-30(14-21-5-4-10-32-21)26(31)22(23)12-20(16)11-18-6-7-19(13-24(18)27)25-8-9-29(3)28-25/h6-9,12-13,21H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 433.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-4,5-dimethyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 118468377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).