4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione

C13H12N4O2 — CID 43547727

IUPAC4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione
SMILESCc1n[nH]c(C)c1N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C13H12N4O2/c1-6-11(7(2)16-15-6)17-12(18)8-4-3-5-9(14)10(8)13(17)19/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyRSPTXODIQAYHNS-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.41
Rot. Bonds1

About 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione

4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione (PubChem CID 43547727) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione
PubChem CID43547727
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione
SMILESCc1n[nH]c(C)c1N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C13H12N4O2/c1-6-11(7(2)16-15-6)17-12(18)8-4-3-5-9(14)10(8)13(17)19/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyRSPTXODIQAYHNS-UHFFFAOYSA-N
XLogP1.41
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione (CID 43547727) is 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione is Cc1n[nH]c(C)c1N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione?
The InChIKey is RSPTXODIQAYHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-6-11(7(2)16-15-6)17-12(18)8-4-3-5-9(14)10(8)13(17)19/h3-5H,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione?
4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione has a molecular weight of 256.26 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 43547727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).