(3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione

C12H10ClN3O2 — CID 7290040

IUPAC(3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESC[C@H]1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C12H10ClN3O2/c1-6-9-10(15-14-6)12(18)16(11(9)17)8-4-2-3-7(13)5-8/h2-6,9-10H,1H3/t6-,9-,10+/m1/s1
InChIKeyMUFHFKUMNUGBLY-DRTBCBBWSA-N
MW263.68 g/mol
LogP2.05
Rot. Bonds1

About (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione

(3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 7290040) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID7290040
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name(3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESC[C@H]1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C12H10ClN3O2/c1-6-9-10(15-14-6)12(18)16(11(9)17)8-4-2-3-7(13)5-8/h2-6,9-10H,1H3/t6-,9-,10+/m1/s1
InChIKeyMUFHFKUMNUGBLY-DRTBCBBWSA-N
XLogP2.05
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
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(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119677
(3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185764
(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185763
4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4112984
(1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975220
3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377192
1-(3-chlorophenyl)-3-methylpyrrolidine-2,5-dione
CID 71519662
(3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185850
4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione
CID 15179076
(3aR,6aS)-5-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369319
(3aR,6aR)-5-(3-chlorophenyl)-3-[(2,4,6-trimethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98176014

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 7290040) is (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione is C[C@H]1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21.
What is the InChIKey of (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is MUFHFKUMNUGBLY-DRTBCBBWSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-6-9-10(15-14-6)12(18)16(11(9)17)8-4-2-3-7(13)5-8/h2-6,9-10H,1H3/t6-,9-,10+/m1/s1.
What are the key properties of (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione?
(3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 263.68 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 7290040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).