2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione

C18H13N3O2 — CID 90131829

IUPAC2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)cc1-c1ccccc1
InChIInChI=1S/C18H13N3O2/c1-20-15(12-7-3-2-4-8-12)11-16(19-20)21-17(22)13-9-5-6-10-14(13)18(21)23/h2-11H,1H3
InChIKeyDDVHQEKMRZZUNY-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.89
Rot. Bonds2

About 2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione

2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione (PubChem CID 90131829) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione
PubChem CID90131829
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)cc1-c1ccccc1
InChIInChI=1S/C18H13N3O2/c1-20-15(12-7-3-2-4-8-12)11-16(19-20)21-17(22)13-9-5-6-10-14(13)18(21)23/h2-11H,1H3
InChIKeyDDVHQEKMRZZUNY-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione (CID 90131829) is 2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione is Cn1nc(N2C(=O)c3ccccc3C2=O)cc1-c1ccccc1.
What is the InChIKey of 2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione?
The InChIKey is DDVHQEKMRZZUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-20-15(12-7-3-2-4-8-12)11-16(19-20)21-17(22)13-9-5-6-10-14(13)18(21)23/h2-11H,1H3.
What are the key properties of 2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione?
2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione has a molecular weight of 303.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-phenylpyrazol-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 90131829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).