5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

C17H13N5O3 — CID 3637709

IUPAC5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(N2C(=O)C3NN=C(C(=O)c4cnccn4)C3C2=O)cc1
InChIInChI=1S/C17H13N5O3/c1-9-2-4-10(5-3-9)22-16(24)12-13(20-21-14(12)17(22)25)15(23)11-8-18-6-7-19-11/h2-8,12,14,21H,1H3
InChIKeyHXIGSLWCINYCRJ-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.49
Rot. Bonds3

About 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 3637709) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID3637709
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(N2C(=O)C3NN=C(C(=O)c4cnccn4)C3C2=O)cc1
InChIInChI=1S/C17H13N5O3/c1-9-2-4-10(5-3-9)22-16(24)12-13(20-21-14(12)17(22)25)15(23)11-8-18-6-7-19-11/h2-8,12,14,21H,1H3
InChIKeyHXIGSLWCINYCRJ-UHFFFAOYSA-N
XLogP0.49
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.49
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

(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 1399626
(3aR,6aR)-3-(furan-2-carbonyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 671476
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
methyl (3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7367768
ethyl (3aR,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6546559
(3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 1258457
(5R)-5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one
CID 96582107
benzyl 5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157105
4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
CID 6556365
methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 805288
ethyl (3aS,6aS)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1489839
(2-chloro-4-methylphenyl)-pyrazin-2-ylmethanone
CID 106864959

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 3637709) is 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is Cc1ccc(N2C(=O)C3NN=C(C(=O)c4cnccn4)C3C2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is HXIGSLWCINYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-9-2-4-10(5-3-9)22-16(24)12-13(20-21-14(12)17(22)25)15(23)11-8-18-6-7-19-11/h2-8,12,14,21H,1H3.
What are the key properties of 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 335.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 3637709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).