4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione

C14H14N4O2 — CID 115582329

IUPAC4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(CCCn1cccn1)C2=O
InChIInChI=1S/C14H14N4O2/c15-11-5-1-4-10-12(11)14(20)18(13(10)19)9-3-8-17-7-2-6-16-17/h1-2,4-7H,3,8-9,15H2
InChIKeyWANVDBITLBAFEC-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.15
Rot. Bonds4

About 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione

4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione (PubChem CID 115582329) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione
PubChem CID115582329
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(CCCn1cccn1)C2=O
InChIInChI=1S/C14H14N4O2/c15-11-5-1-4-10-12(11)14(20)18(13(10)19)9-3-8-17-7-2-6-16-17/h1-2,4-7H,3,8-9,15H2
InChIKeyWANVDBITLBAFEC-UHFFFAOYSA-N
XLogP1.15
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.15
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

2-(4-pyrazol-1-ylbutyl)isoindole-1,3-dione
CID 14662143
2-(10-pyrazol-1-yldecyl)isoindole-1,3-dione
CID 14662149
4-amino-2-(3-methoxypropyl)isoindole-1,3-dione
CID 43153305
4-amino-2-[(1-ethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 62128305
4-amino-2-[5-(1,3-dioxolan-2-yl)pentyl]isoindole-1,3-dione;hydrochloride
CID 70296532
4-amino-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 19363369
3-(4-amino-1,3-dioxoisoindol-2-yl)-N,N-dimethylpropanamide
CID 54879111
4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione
CID 45219847
4-amino-2-[(3-methyl-4-pyridinyl)methyl]isoindole-1,3-dione
CID 114700741
4-amino-2-[(5-chloro-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
CID 107123930
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
CID 14281449
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione (CID 115582329) is 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione is Nc1cccc2c1C(=O)N(CCCn1cccn1)C2=O.
What is the InChIKey of 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione?
The InChIKey is WANVDBITLBAFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c15-11-5-1-4-10-12(11)14(20)18(13(10)19)9-3-8-17-7-2-6-16-17/h1-2,4-7H,3,8-9,15H2.
What are the key properties of 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione?
4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione has a molecular weight of 270.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-pyrazol-1-ylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 115582329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).