2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione

C23H15N5O6 — CID 3111767

IUPAC2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C23H15N5O6/c1-12-21(13(2)26(24-12)14-6-8-15(9-7-14)27(31)32)25-22(29)17-5-3-4-16-19(28(33)34)11-10-18(20(16)17)23(25)30/h3-11H,1-2H3
InChIKeyXTHGKWUSUHLLST-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.26
Rot. Bonds4

About 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione

2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 3111767) has the molecular formula C23H15N5O6 and a molecular weight of 457.40 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID3111767
Molecular FormulaC23H15N5O6
Molecular Weight457.40 g/mol
Exact Mass457.10
IUPAC Name2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C23H15N5O6/c1-12-21(13(2)26(24-12)14-6-8-15(9-7-14)27(31)32)25-22(29)17-5-3-4-16-19(28(33)34)11-10-18(20(16)17)23(25)30/h3-11H,1-2H3
InChIKeyXTHGKWUSUHLLST-UHFFFAOYSA-N
XLogP4.26
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 3111767) is 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione is Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is XTHGKWUSUHLLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O6/c1-12-21(13(2)26(24-12)14-6-8-15(9-7-14)27(31)32)25-22(29)17-5-3-4-16-19(28(33)34)11-10-18(20(16)17)23(25)30/h3-11H,1-2H3.
What are the key properties of 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 457.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3111767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).