2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C24H19F3N4O2 — CID 178119576

IUPAC2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1Cc2cn(Cc3cc4c(c(C(F)(F)F)c3)CN(c3ccccc3)C4=O)nc2C1
InChIInChI=1S/C24H19F3N4O2/c1-2-22(32)29-11-16-12-30(28-21(16)14-29)10-15-8-18-19(20(9-15)24(25,26)27)13-31(23(18)33)17-6-4-3-5-7-17/h2-9,12H,1,10-11,13-14H2
InChIKeyGPLWHJVVEAQKDO-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.14
Rot. Bonds4

About 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119576) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119576
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=CC(=O)N1Cc2cn(Cc3cc4c(c(C(F)(F)F)c3)CN(c3ccccc3)C4=O)nc2C1
InChIInChI=1S/C24H19F3N4O2/c1-2-22(32)29-11-16-12-30(28-21(16)14-29)10-15-8-18-19(20(9-15)24(25,26)27)13-31(23(18)33)17-6-4-3-5-7-17/h2-9,12H,1,10-11,13-14H2
InChIKeyGPLWHJVVEAQKDO-UHFFFAOYSA-N
XLogP4.14
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119498
2-[3-(2-fluoropropan-2-yl)phenyl]-6-[[methyl-[2-(1-prop-2-enoylpyrrolidin-3-yl)ethyl]amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119718
6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119525
ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole
CID 178119452
N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178120083
6-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361084
6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410713
6-[(3-methoxyazetidin-1-yl)methyl]-4-(trifluoromethyl)-2-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-3H-isoindol-1-one
CID 162574111
2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile
CID 155450493
2-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
CID 175094373
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378724

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119576) is 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=CC(=O)N1Cc2cn(Cc3cc4c(c(C(F)(F)F)c3)CN(c3ccccc3)C4=O)nc2C1.
What is the InChIKey of 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is GPLWHJVVEAQKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-2-22(32)29-11-16-12-30(28-21(16)14-29)10-15-8-18-19(20(9-15)24(25,26)27)13-31(23(18)33)17-6-4-3-5-7-17/h2-9,12H,1,10-11,13-14H2.
What are the key properties of 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 452.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).