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

C13H10IN3O2 — CID 143697903

IUPAC2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccccc3C2=O)nn1CI
InChIInChI=1S/C13H10IN3O2/c1-8-6-11(15-16(8)7-14)17-12(18)9-4-2-3-5-10(9)13(17)19/h2-6H,7H2,1H3
InChIKeySALJXKXXCZMNBU-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.38
Rot. Bonds2

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

2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione (PubChem CID 143697903) has the molecular formula C13H10IN3O2 and a molecular weight of 367.15 g/mol. Its IUPAC name is 2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione
PubChem CID143697903
Molecular FormulaC13H10IN3O2
Molecular Weight367.15 g/mol
Exact Mass366.98
IUPAC Name2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3ccccc3C2=O)nn1CI
InChIInChI=1S/C13H10IN3O2/c1-8-6-11(15-16(8)7-14)17-12(18)9-4-2-3-5-10(9)13(17)19/h2-6H,7H2,1H3
InChIKeySALJXKXXCZMNBU-UHFFFAOYSA-N
XLogP2.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione (CID 143697903) is 2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione is Cc1cc(N2C(=O)c3ccccc3C2=O)nn1CI.
What is the InChIKey of 2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is SALJXKXXCZMNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O2/c1-8-6-11(15-16(8)7-14)17-12(18)9-4-2-3-5-10(9)13(17)19/h2-6H,7H2,1H3.
What are the key properties of 2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione?
2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 367.15 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(iodomethyl)-5-methylpyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 143697903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).