3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione

C22H20N4O3 — CID 166249068

IUPAC3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCC12CN(C(=O)c3cc(-c4ccc5ccccc5c4)n[nH]3)CC1(C)C(=O)NC2=O
InChIInChI=1S/C22H20N4O3/c1-21-11-26(12-22(21,2)20(29)23-19(21)28)18(27)17-10-16(24-25-17)15-8-7-13-5-3-4-6-14(13)9-15/h3-10H,11-12H2,1-2H3,(H,24,25)(H,23,28,29)
InChIKeyMSLCQJMOYNNYED-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.35
Rot. Bonds2

About 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione

3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 166249068) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID166249068
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCC12CN(C(=O)c3cc(-c4ccc5ccccc5c4)n[nH]3)CC1(C)C(=O)NC2=O
InChIInChI=1S/C22H20N4O3/c1-21-11-26(12-22(21,2)20(29)23-19(21)28)18(27)17-10-16(24-25-17)15-8-7-13-5-3-4-6-14(13)9-15/h3-10H,11-12H2,1-2H3,(H,24,25)(H,23,28,29)
InChIKeyMSLCQJMOYNNYED-UHFFFAOYSA-N
XLogP2.35
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,7-diazaspiro[2.5]octan-5-one
CID 154847712
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CID 154842100
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842099
[3-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154850370
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 166214851
(3-naphthalen-2-yl-1H-pyrazol-5-yl)-[4-(triazol-1-yl)azepan-1-yl]methanone
CID 166250141
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CID 166363408
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CID 110164799
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 74244859
3-naphthalen-2-yl-6-oxo-1H-pyridazine-5-carboxamide
CID 131863808
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CID 119403052
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CID 20864968

Frequently Asked Questions

What is the IUPAC name of 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 166249068) is 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione is CC12CN(C(=O)c3cc(-c4ccc5ccccc5c4)n[nH]3)CC1(C)C(=O)NC2=O.
What is the InChIKey of 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is MSLCQJMOYNNYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-21-11-26(12-22(21,2)20(29)23-19(21)28)18(27)17-10-16(24-25-17)15-8-7-13-5-3-4-6-14(13)9-15/h3-10H,11-12H2,1-2H3,(H,24,25)(H,23,28,29).
What are the key properties of 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione?
3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 388.43 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6a-dimethyl-5-(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)-4,6-dihydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 166249068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).