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

C13H12N4O2 — CID 28600473

IUPAC5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione
SMILESCn1cc(CNc2ccc3c(c2)C(=O)NC3=O)cn1
InChIInChI=1S/C13H12N4O2/c1-17-7-8(6-15-17)5-14-9-2-3-10-11(4-9)13(19)16-12(10)18/h2-4,6-7,14H,5H2,1H3,(H,16,18,19)
InChIKeyRNUKWQCNMIITMB-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.92
Rot. Bonds3

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

5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione (PubChem CID 28600473) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione
PubChem CID28600473
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione
SMILESCn1cc(CNc2ccc3c(c2)C(=O)NC3=O)cn1
InChIInChI=1S/C13H12N4O2/c1-17-7-8(6-15-17)5-14-9-2-3-10-11(4-9)13(19)16-12(10)18/h2-4,6-7,14H,5H2,1H3,(H,16,18,19)
InChIKeyRNUKWQCNMIITMB-UHFFFAOYSA-N
XLogP0.92
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-ethylpyrazol-4-yl)methylamino]isoindole-1,3-dione
CID 103569190
6-[(1-methylpyrazol-4-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651694
2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 19624669
6-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-3-amine
CID 75355989
1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 104528491
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079
N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
CID 54861574
2-chloro-N-methyl-5-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 54865176
4-(4-fluoro-2-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 166351963
5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione
CID 66270351
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 171706171
3-(methoxymethyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43672041

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione?
The IUPAC name of 5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione (CID 28600473) is 5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione?
The canonical SMILES for 5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione is Cn1cc(CNc2ccc3c(c2)C(=O)NC3=O)cn1.
What is the InChIKey of 5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione?
The InChIKey is RNUKWQCNMIITMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-17-7-8(6-15-17)5-14-9-2-3-10-11(4-9)13(19)16-12(10)18/h2-4,6-7,14H,5H2,1H3,(H,16,18,19).
What are the key properties of 5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione?
5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione has a molecular weight of 256.26 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione is sourced from PubChem (CID 28600473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).