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

C13H10IN3O2 — CID 82882239

IUPAC5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione
SMILESCn1ccc(CN2C(=O)c3ccc(I)cc3C2=O)n1
InChIInChI=1S/C13H10IN3O2/c1-16-5-4-9(15-16)7-17-12(18)10-3-2-8(14)6-11(10)13(17)19/h2-6H,7H2,1H3
InChIKeyTVIXRTUCOGAYPN-UHFFFAOYSA-N
MW367.15 g/mol
LogP1.82
Rot. Bonds2

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

5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione (PubChem CID 82882239) has the molecular formula C13H10IN3O2 and a molecular weight of 367.15 g/mol. Its IUPAC name is 5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione
PubChem CID82882239
Molecular FormulaC13H10IN3O2
Molecular Weight367.15 g/mol
Exact Mass366.98
IUPAC Name5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione
SMILESCn1ccc(CN2C(=O)c3ccc(I)cc3C2=O)n1
InChIInChI=1S/C13H10IN3O2/c1-16-5-4-9(15-16)7-17-12(18)10-3-2-8(14)6-11(10)13(17)19/h2-6H,7H2,1H3
InChIKeyTVIXRTUCOGAYPN-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione (CID 82882239) is 5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione is Cn1ccc(CN2C(=O)c3ccc(I)cc3C2=O)n1.
What is the InChIKey of 5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is TVIXRTUCOGAYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O2/c1-16-5-4-9(15-16)7-17-12(18)10-3-2-8(14)6-11(10)13(17)19/h2-6H,7H2,1H3.
What are the key properties of 5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione?
5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 367.15 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(1-methylpyrazol-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 82882239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).