2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione

C18H12BrN3O2 — CID 118969811

IUPAC2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccccc3C2=O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C18H12BrN3O2/c1-11-16(10-20-22(11)13-6-4-5-12(19)9-13)21-17(23)14-7-2-3-8-15(14)18(21)24/h2-10H,1H3
InChIKeyMCQPXYKSQFGGEN-UHFFFAOYSA-N
MW382.22 g/mol
LogP3.74
Rot. Bonds2

About 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione

2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione (PubChem CID 118969811) has the molecular formula C18H12BrN3O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione
PubChem CID118969811
Molecular FormulaC18H12BrN3O2
Molecular Weight382.22 g/mol
Exact Mass381.01
IUPAC Name2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione
SMILESCc1c(N2C(=O)c3ccccc3C2=O)cnn1-c1cccc(Br)c1
InChIInChI=1S/C18H12BrN3O2/c1-11-16(10-20-22(11)13-6-4-5-12(19)9-13)21-17(23)14-7-2-3-8-15(14)18(21)24/h2-10H,1H3
InChIKeyMCQPXYKSQFGGEN-UHFFFAOYSA-N
XLogP3.74
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.74
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-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione (CID 118969811) is 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione is Cc1c(N2C(=O)c3ccccc3C2=O)cnn1-c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione?
The InChIKey is MCQPXYKSQFGGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2/c1-11-16(10-20-22(11)13-6-4-5-12(19)9-13)21-17(23)14-7-2-3-8-15(14)18(21)24/h2-10H,1H3.
What are the key properties of 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione?
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione has a molecular weight of 382.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 118969811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).