2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione

C18H13N3O2 — CID 168518111

IUPAC2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
SMILESCc1cnn(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C18H13N3O2/c1-12-10-19-20(11-12)13-6-8-14(9-7-13)21-17(22)15-4-2-3-5-16(15)18(21)23/h2-11H,1H3
InChIKeyDIJRKWCHQUHNMJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.98
Rot. Bonds2

About 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione

2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione (PubChem CID 168518111) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
PubChem CID168518111
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
SMILESCc1cnn(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C18H13N3O2/c1-12-10-19-20(11-12)13-6-8-14(9-7-13)21-17(22)15-4-2-3-5-16(15)18(21)23/h2-11H,1H3
InChIKeyDIJRKWCHQUHNMJ-UHFFFAOYSA-N
XLogP2.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione (CID 168518111) is 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione is Cc1cnn(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione?
The InChIKey is DIJRKWCHQUHNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-12-10-19-20(11-12)13-6-8-14(9-7-13)21-17(22)15-4-2-3-5-16(15)18(21)23/h2-11H,1H3.
What are the key properties of 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione?
2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione has a molecular weight of 303.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).