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

C25H26FN3O2 — CID 118468131

IUPAC6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)cc1F)C(=O)N(CC1CCCO1)C2
InChIInChI=1S/C25H26FN3O2/c1-16-10-20-14-29(15-21-4-3-9-31-21)25(30)22(20)12-19(16)11-17-5-6-18(13-23(17)26)24-7-8-28(2)27-24/h5-8,10,12-13,21H,3-4,9,11,14-15H2,1-2H3
InChIKeyMTBQPTNBRHXNDD-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.26
Rot. Bonds5

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

6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 118468131) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
PubChem CID118468131
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)cc1F)C(=O)N(CC1CCCO1)C2
InChIInChI=1S/C25H26FN3O2/c1-16-10-20-14-29(15-21-4-3-9-31-21)25(30)22(20)12-19(16)11-17-5-6-18(13-23(17)26)24-7-8-28(2)27-24/h5-8,10,12-13,21H,3-4,9,11,14-15H2,1-2H3
InChIKeyMTBQPTNBRHXNDD-UHFFFAOYSA-N
XLogP4.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-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]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one (CID 118468131) is 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is Cc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)cc1F)C(=O)N(CC1CCCO1)C2.
What is the InChIKey of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is MTBQPTNBRHXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-16-10-20-14-29(15-21-4-3-9-31-21)25(30)22(20)12-19(16)11-17-5-6-18(13-23(17)26)24-7-8-28(2)27-24/h5-8,10,12-13,21H,3-4,9,11,14-15H2,1-2H3.
What are the key properties of 6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one?
6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 419.50 g/mol, XLogP of 4.26, 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]-5-methyl-2-(oxolan-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 118468131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).