3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione

C21H24N4O5 — CID 46887819

IUPAC3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C21H24N4O5/c1-2-3-4-5-6-7-8-9-16(26)18-17-19(23-22-18)21(28)24(20(17)27)14-10-12-15(13-11-14)25(29)30/h10-13H,2-9H2,1H3,(H,22,23)
InChIKeyQXFJYDSDJCSXIL-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.44
Rot. Bonds11

About 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione

3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (PubChem CID 46887819) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.

Molecular Properties

Compound Name3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
PubChem CID46887819
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
SMILESCCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C21H24N4O5/c1-2-3-4-5-6-7-8-9-16(26)18-17-19(23-22-18)21(28)24(20(17)27)14-10-12-15(13-11-14)25(29)30/h10-13H,2-9H2,1H3,(H,22,23)
InChIKeyQXFJYDSDJCSXIL-UHFFFAOYSA-N
XLogP4.44
TPSA126.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11381504
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6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 177454530
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CID 43321168
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CID 174895076
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
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CID 15437773
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810

Frequently Asked Questions

What is the IUPAC name of 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The IUPAC name of 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione (CID 46887819) is 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione.
What is the SMILES notation for 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The canonical SMILES for 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is CCCCCCCCCC(=O)c1n[nH]c2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
The InChIKey is QXFJYDSDJCSXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-2-3-4-5-6-7-8-9-16(26)18-17-19(23-22-18)21(28)24(20(17)27)14-10-12-15(13-11-14)25(29)30/h10-13H,2-9H2,1H3,(H,22,23).
What are the key properties of 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione?
3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione has a molecular weight of 412.45 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione is sourced from PubChem (CID 46887819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).