(3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C26H22FN3O4 — CID 124773009

IUPAC(3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3F)NN(C(=O)c3ccc(C)cc3)[C@H]2C1=O
InChIInChI=1S/C26H22FN3O4/c1-15-11-13-16(14-12-15)24(31)30-23-21(22(28-30)17-7-3-4-8-18(17)27)25(32)29(26(23)33)19-9-5-6-10-20(19)34-2/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyRCDOLZWERHGXIU-DNVJHFABSA-N
MW459.48 g/mol
LogP3.40
Rot. Bonds4

About (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 124773009) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID124773009
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name(3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3F)NN(C(=O)c3ccc(C)cc3)[C@H]2C1=O
InChIInChI=1S/C26H22FN3O4/c1-15-11-13-16(14-12-15)24(31)30-23-21(22(28-30)17-7-3-4-8-18(17)27)25(32)29(26(23)33)19-9-5-6-10-20(19)34-2/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyRCDOLZWERHGXIU-DNVJHFABSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 124773009) is (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3F)NN(C(=O)c3ccc(C)cc3)[C@H]2C1=O.
What is the InChIKey of (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is RCDOLZWERHGXIU-DNVJHFABSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-15-11-13-16(14-12-15)24(31)30-23-21(22(28-30)17-7-3-4-8-18(17)27)25(32)29(26(23)33)19-9-5-6-10-20(19)34-2/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 459.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(2-fluorophenyl)-5-(2-methoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 124773009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).