2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

C23H14N6O8 — CID 3120391

IUPAC2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C23H14N6O8/c1-11-21(12(2)26(24-11)14-3-5-15(6-4-14)27(32)33)25-22(30)18-9-16(28(34)35)7-13-8-17(29(36)37)10-19(20(13)18)23(25)31/h3-10H,1-2H3
InChIKeyHXIWTXOQYLDIPF-UHFFFAOYSA-N
MW502.40 g/mol
LogP4.17
Rot. Bonds5

About 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione

2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 3120391) has the molecular formula C23H14N6O8 and a molecular weight of 502.40 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
PubChem CID3120391
Molecular FormulaC23H14N6O8
Molecular Weight502.40 g/mol
Exact Mass502.09
IUPAC Name2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C23H14N6O8/c1-11-21(12(2)26(24-11)14-3-5-15(6-4-14)27(32)33)25-22(30)18-9-16(28(34)35)7-13-8-17(29(36)37)10-19(20(13)18)23(25)31/h3-10H,1-2H3
InChIKeyHXIWTXOQYLDIPF-UHFFFAOYSA-N
XLogP4.17
TPSA184.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione (CID 3120391) is 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is HXIWTXOQYLDIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N6O8/c1-11-21(12(2)26(24-11)14-3-5-15(6-4-14)27(32)33)25-22(30)18-9-16(28(34)35)7-13-8-17(29(36)37)10-19(20(13)18)23(25)31/h3-10H,1-2H3.
What are the key properties of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione?
2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 502.40 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-5,8-dinitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3120391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).