2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione

C22H21N3O2 — CID 145492915

IUPAC2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione
SMILESCc1ccc(-c2nn(C(C)(C)C)cc2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O2/c1-14-9-11-15(12-10-14)19-18(13-24(23-19)22(2,3)4)25-20(26)16-7-5-6-8-17(16)21(25)27/h5-13H,1-4H3
InChIKeyQQSDLVVACRMADF-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.41
Rot. Bonds2

About 2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione

2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione (PubChem CID 145492915) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione
PubChem CID145492915
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione
SMILESCc1ccc(-c2nn(C(C)(C)C)cc2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O2/c1-14-9-11-15(12-10-14)19-18(13-24(23-19)22(2,3)4)25-20(26)16-7-5-6-8-17(16)21(25)27/h5-13H,1-4H3
InChIKeyQQSDLVVACRMADF-UHFFFAOYSA-N
XLogP4.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.41
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-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione (CID 145492915) is 2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione is Cc1ccc(-c2nn(C(C)(C)C)cc2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione?
The InChIKey is QQSDLVVACRMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14-9-11-15(12-10-14)19-18(13-24(23-19)22(2,3)4)25-20(26)16-7-5-6-8-17(16)21(25)27/h5-13H,1-4H3.
What are the key properties of 2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione?
2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione has a molecular weight of 359.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-3-(4-methylphenyl)pyrazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 145492915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).