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

C25H26FN3O2 — CID 123573658

IUPAC5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one
SMILESCCc1cc2c(cc1Cc1ccc(-n3cccn3)cc1F)C(=O)N(C1CCCC1O)C2
InChIInChI=1S/C25H26FN3O2/c1-2-16-11-19-15-28(23-5-3-6-24(23)30)25(31)21(19)13-18(16)12-17-7-8-20(14-22(17)26)29-10-4-9-27-29/h4,7-11,13-14,23-24,30H,2-3,5-6,12,15H2,1H3
InChIKeyPJKMTMGIZMUIPQ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.03
Rot. Bonds5

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

5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one (PubChem CID 123573658) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one
PubChem CID123573658
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one
SMILESCCc1cc2c(cc1Cc1ccc(-n3cccn3)cc1F)C(=O)N(C1CCCC1O)C2
InChIInChI=1S/C25H26FN3O2/c1-2-16-11-19-15-28(23-5-3-6-24(23)30)25(31)21(19)13-18(16)12-17-7-8-20(14-22(17)26)29-10-4-9-27-29/h4,7-11,13-14,23-24,30H,2-3,5-6,12,15H2,1H3
InChIKeyPJKMTMGIZMUIPQ-UHFFFAOYSA-N
XLogP4.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
CID 118468202
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849
4-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]-5-methylpyridine-2-carboxamide
CID 129017559
1-cyclopropyl-3-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]urea
CID 165120008
2-cyclohexyl-4-fluoro-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 144950890
2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one
CID 118468117
2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 118468253
4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 146614246
2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404570

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one?
The IUPAC name of 5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one (CID 123573658) is 5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one?
The canonical SMILES for 5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one is CCc1cc2c(cc1Cc1ccc(-n3cccn3)cc1F)C(=O)N(C1CCCC1O)C2.
What is the InChIKey of 5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one?
The InChIKey is PJKMTMGIZMUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-2-16-11-19-15-28(23-5-3-6-24(23)30)25(31)21(19)13-18(16)12-17-7-8-20(14-22(17)26)29-10-4-9-27-29/h4,7-11,13-14,23-24,30H,2-3,5-6,12,15H2,1H3.
What are the key properties of 5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one?
5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one has a molecular weight of 419.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one is sourced from PubChem (CID 123573658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).