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

C26H22FN3O3 — CID 98460480

IUPAC(3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(C(=O)N2N[C@H](c3ccccc3F)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C26H22FN3O3/c1-15-7-11-17(12-8-15)24(31)30-23-21(22(28-30)19-5-3-4-6-20(19)27)25(32)29(26(23)33)18-13-9-16(2)10-14-18/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyBAZJKDYIWBGCDB-DNVJHFABSA-N
MW443.48 g/mol
LogP3.70
Rot. Bonds3

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

(3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98460480) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98460480
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name(3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(C(=O)N2N[C@H](c3ccccc3F)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C26H22FN3O3/c1-15-7-11-17(12-8-15)24(31)30-23-21(22(28-30)19-5-3-4-6-20(19)27)25(32)29(26(23)33)18-13-9-16(2)10-14-18/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyBAZJKDYIWBGCDB-DNVJHFABSA-N
XLogP3.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(3S,3aR,6aS)-3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98186222
(3R,3aR,6aS)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98186223
1-(3-bromobenzoyl)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 15991977
1-(3-bromobenzoyl)-3-(4-ethylphenyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 4597842
(3S,3aS,6aS)-5-(2,4-dichlorophenyl)-1-(4-methylbenzoyl)-3-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 92654696
1-(3-bromobenzoyl)-5-(4-ethoxyphenyl)-3-(2-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 4596675
(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98169590
3-benzyl-1-(2-fluorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 22427777
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
methyl 1-(2-fluorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217490
(3S,3aR,6aS)-1-(3-bromobenzoyl)-3-(2,5-dimethoxyphenyl)-5-(4-ethoxyphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98356563

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 98460480) is (3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is Cc1ccc(C(=O)N2N[C@H](c3ccccc3F)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1.
What is the InChIKey of (3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is BAZJKDYIWBGCDB-DNVJHFABSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-15-7-11-17(12-8-15)24(31)30-23-21(22(28-30)19-5-3-4-6-20(19)27)25(32)29(26(23)33)18-13-9-16(2)10-14-18/h3-14,21-23,28H,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 443.48 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(2-fluorophenyl)-1-(4-methylbenzoyl)-5-(4-methylphenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98460480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).