2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione

C26H19N3O2 — CID 9334478

IUPAC2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
SMILESCc1ccccc1N1C(=O)C(=Cc2cnn(-c3ccccc3)c2)c2ccccc2C1=O
InChIInChI=1S/C26H19N3O2/c1-18-9-5-8-14-24(18)29-25(30)22-13-7-6-12-21(22)23(26(29)31)15-19-16-27-28(17-19)20-10-3-2-4-11-20/h2-17H,1H3
InChIKeyZQJOXILHONVJJK-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.91
Rot. Bonds3

About 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione

2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione (PubChem CID 9334478) has the molecular formula C26H19N3O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
PubChem CID9334478
Molecular FormulaC26H19N3O2
Molecular Weight405.46 g/mol
Exact Mass405.15
IUPAC Name2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
SMILESCc1ccccc1N1C(=O)C(=Cc2cnn(-c3ccccc3)c2)c2ccccc2C1=O
InChIInChI=1S/C26H19N3O2/c1-18-9-5-8-14-24(18)29-25(30)22-13-7-6-12-21(22)23(26(29)31)15-19-16-27-28(17-19)20-10-3-2-4-11-20/h2-17H,1H3
InChIKeyZQJOXILHONVJJK-UHFFFAOYSA-N
XLogP4.91
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione (CID 9334478) is 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione is Cc1ccccc1N1C(=O)C(=Cc2cnn(-c3ccccc3)c2)c2ccccc2C1=O.
What is the InChIKey of 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione?
The InChIKey is ZQJOXILHONVJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2/c1-18-9-5-8-14-24(18)29-25(30)22-13-7-6-12-21(22)23(26(29)31)15-19-16-27-28(17-19)20-10-3-2-4-11-20/h2-17H,1H3.
What are the key properties of 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione?
2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione has a molecular weight of 405.46 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 9334478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).