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

C23H16N4O4 — CID 1108977

IUPAC2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H16N4O4/c1-13-21(14(2)26(24-13)16-9-11-17(12-10-16)27(30)31)25-22(28)18-7-3-5-15-6-4-8-19(20(15)18)23(25)29/h3-12H,1-2H3
InChIKeySTZGUZLCNMLZJH-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.35
Rot. Bonds3

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

2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 1108977) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID1108977
Molecular FormulaC23H16N4O4
Molecular Weight412.41 g/mol
Exact Mass412.12
IUPAC Name2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H16N4O4/c1-13-21(14(2)26(24-13)16-9-11-17(12-10-16)27(30)31)25-22(28)18-7-3-5-15-6-4-8-19(20(15)18)23(25)29/h3-12H,1-2H3
InChIKeySTZGUZLCNMLZJH-UHFFFAOYSA-N
XLogP4.35
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione (CID 1108977) is 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is STZGUZLCNMLZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4/c1-13-21(14(2)26(24-13)16-9-11-17(12-10-16)27(30)31)25-22(28)18-7-3-5-15-6-4-8-19(20(15)18)23(25)29/h3-12H,1-2H3.
What are the key properties of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione?
2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 412.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1108977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).