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

C14H14N4O2 — CID 80689338

IUPAC5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione
SMILESCn1cc(CCN2C(=O)c3ccc(N)cc3C2=O)cn1
InChIInChI=1S/C14H14N4O2/c1-17-8-9(7-16-17)4-5-18-13(19)11-3-2-10(15)6-12(11)14(18)20/h2-3,6-8H,4-5,15H2,1H3
InChIKeyVTDVUKDOQYIGQB-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.84
Rot. Bonds3

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

5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione (PubChem CID 80689338) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione
PubChem CID80689338
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione
SMILESCn1cc(CCN2C(=O)c3ccc(N)cc3C2=O)cn1
InChIInChI=1S/C14H14N4O2/c1-17-8-9(7-16-17)4-5-18-13(19)11-3-2-10(15)6-12(11)14(18)20/h2-3,6-8H,4-5,15H2,1H3
InChIKeyVTDVUKDOQYIGQB-UHFFFAOYSA-N
XLogP0.84
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one
CID 103002356
5-amino-2-(2-aminoethyl)isoindole-1,3-dione
CID 82506823
1-[2-(1-methylpyrazol-4-yl)ethyl]indol-6-amine
CID 103002340
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-[2-(1,2,4-oxadiazol-3-yl)ethyl]isoindole-1,3-dione
CID 106402524
2-[2-(4-aminophenyl)ethyl]isoindole-1,3-dione
CID 10849371
6-amino-1-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydroquinolin-2-one
CID 61311449
5-amino-2-[2-[methyl(propan-2-yl)amino]ethyl]isoindole-1,3-dione
CID 62640881
5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione
CID 106724648
4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103013722
5-amino-1-[(1-methylpyrazol-4-yl)methyl]pyridin-2-one
CID 61314187

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione (CID 80689338) is 5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione is Cn1cc(CCN2C(=O)c3ccc(N)cc3C2=O)cn1.
What is the InChIKey of 5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione?
The InChIKey is VTDVUKDOQYIGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-17-8-9(7-16-17)4-5-18-13(19)11-3-2-10(15)6-12(11)14(18)20/h2-3,6-8H,4-5,15H2,1H3.
What are the key properties of 5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione?
5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione has a molecular weight of 270.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 80689338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).