2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione

C20H16N4O4 — CID 19589807

IUPAC2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione
SMILESCc1nn(Cc2ccccc2)c(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H16N4O4/c1-12-18(13(2)22(21-12)11-14-7-4-3-5-8-14)23-19(25)15-9-6-10-16(24(27)28)17(15)20(23)26/h3-10H,11H2,1-2H3
InChIKeyZJPYGBMYMCHHHM-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.26
Rot. Bonds4

About 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione

2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione (PubChem CID 19589807) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione
PubChem CID19589807
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione
SMILESCc1nn(Cc2ccccc2)c(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H16N4O4/c1-12-18(13(2)22(21-12)11-14-7-4-3-5-8-14)23-19(25)15-9-6-10-16(24(27)28)17(15)20(23)26/h3-10H,11H2,1-2H3
InChIKeyZJPYGBMYMCHHHM-UHFFFAOYSA-N
XLogP3.26
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.26
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-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione (CID 19589807) is 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione is Cc1nn(Cc2ccccc2)c(C)c1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione?
The InChIKey is ZJPYGBMYMCHHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-12-18(13(2)22(21-12)11-14-7-4-3-5-8-14)23-19(25)15-9-6-10-16(24(27)28)17(15)20(23)26/h3-10H,11H2,1-2H3.
What are the key properties of 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione?
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione has a molecular weight of 376.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 19589807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).