2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione

C21H19F3N4O4 — CID 154833059

IUPAC2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)N1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)17-15-10-27(6-5-16(15)25-26-17)18(29)11-3-4-13-14(8-11)20(31)28(19(13)30)9-12-2-1-7-32-12/h3-4,8,12H,1-2,5-7,9-10H2,(H,25,26)
InChIKeySTQPLPGOFXZVGG-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.40
Rot. Bonds3

About 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione

2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione (PubChem CID 154833059) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione
PubChem CID154833059
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)N1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)17-15-10-27(6-5-16(15)25-26-17)18(29)11-3-4-13-14(8-11)20(31)28(19(13)30)9-12-2-1-7-32-12/h3-4,8,12H,1-2,5-7,9-10H2,(H,25,26)
InChIKeySTQPLPGOFXZVGG-UHFFFAOYSA-N
XLogP2.40
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
5-(3-aminopiperidine-1-carbonyl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 119378309
2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55372681
5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 119517781
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
CID 55848097
2-(oxolan-2-ylmethyl)-5-(2-phenylpyrrolidine-1-carbonyl)isoindole-1,3-dione
CID 55495913
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215
5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 119645239
[6-[(dimethylamino)methyl]-3-pyridinyl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 154842899
2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456552
N-ethyl-N-(4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 51198650
4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid
CID 1202024

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione (CID 154833059) is 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)N1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione?
The InChIKey is STQPLPGOFXZVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c22-21(23,24)17-15-10-27(6-5-16(15)25-26-17)18(29)11-3-4-13-14(8-11)20(31)28(19(13)30)9-12-2-1-7-32-12/h3-4,8,12H,1-2,5-7,9-10H2,(H,25,26).
What are the key properties of 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione?
2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione has a molecular weight of 448.40 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-5-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 154833059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).