2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione

C22H15FN4O5 — CID 12004442

IUPAC2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H15FN4O5/c23-11-5-7-12(8-6-11)27-21(31)16-17(24-25-18(16)22(27)32)15(28)9-10-26-19(29)13-3-1-2-4-14(13)20(26)30/h1-8,16,18,25H,9-10H2/t16-,18+/m1/s1
InChIKeyNJLQKZGFWDXJTL-AEFFLSMTSA-N
MW434.38 g/mol
LogP0.90
Rot. Bonds5

About 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 12004442) has the molecular formula C22H15FN4O5 and a molecular weight of 434.38 g/mol. Its IUPAC name is 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID12004442
Molecular FormulaC22H15FN4O5
Molecular Weight434.38 g/mol
Exact Mass434.10
IUPAC Name2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H15FN4O5/c23-11-5-7-12(8-6-11)27-21(31)16-17(24-25-18(16)22(27)32)15(28)9-10-26-19(29)13-3-1-2-4-14(13)20(26)30/h1-8,16,18,25H,9-10H2/t16-,18+/m1/s1
InChIKeyNJLQKZGFWDXJTL-AEFFLSMTSA-N
XLogP0.90
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
(3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 122214515
(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 1399626
4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
CID 6556365
(3aR,6aR)-3-(furan-2-carbonyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 671476
benzyl 5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157105
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 70062722
(3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 7421657
3-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-N-methylpropanamide
CID 94626265
methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542377
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 16822301

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione (CID 12004442) is 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)C1=NN[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12.
What is the InChIKey of 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is NJLQKZGFWDXJTL-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H15FN4O5/c23-11-5-7-12(8-6-11)27-21(31)16-17(24-25-18(16)22(27)32)15(28)9-10-26-19(29)13-3-1-2-4-14(13)20(26)30/h1-8,16,18,25H,9-10H2/t16-,18+/m1/s1.
What are the key properties of 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 434.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 12004442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).