5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione

C13H12N4O2 — CID 102805951

IUPAC5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione
SMILESCc1nn(C)cc1N1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C13H12N4O2/c1-7-11(6-16(2)15-7)17-12(18)9-4-3-8(14)5-10(9)13(17)19/h3-6H,14H2,1-2H3
InChIKeyNQNVWGRFBYOQAP-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.11
Rot. Bonds1

About 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione

5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione (PubChem CID 102805951) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione
PubChem CID102805951
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione
SMILESCc1nn(C)cc1N1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C13H12N4O2/c1-7-11(6-16(2)15-7)17-12(18)9-4-3-8(14)5-10(9)13(17)19/h3-6H,14H2,1-2H3
InChIKeyNQNVWGRFBYOQAP-UHFFFAOYSA-N
XLogP1.11
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.11
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-2-(2-propan-2-ylphenyl)isoindole-1,3-dione
CID 11778411
5-amino-2-(5-fluoro-2-methylphenyl)isoindole-1,3-dione
CID 28773130
2-(1,3-dimethylpyrazol-4-yl)-4,5-dimethoxyisoindole-1,3-dione
CID 19589907
5-amino-2-(5-amino-2-methoxyphenyl)isoindole-1,3-dione
CID 139787309
3-(1,3-dimethylpyrazol-4-yl)-4-fluoroaniline
CID 104781282
5-amino-2-(2-fluorophenyl)isoindole-1,3-dione
CID 28773180
5-amino-2-(5-bromo-4-fluoro-2-methylphenyl)isoindole-1,3-dione
CID 107592889
4-chloro-3-[1-(1,3-dimethylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 102807097
5-amino-2-(4-bromo-2-ethylphenyl)isoindole-1,3-dione
CID 81289908
5-amino-2-(2,3,5-trifluorophenyl)isoindole-1,3-dione
CID 62813021
5-amino-2-(3-fluoro-5-methylphenyl)isoindole-1,3-dione
CID 79049356
5-amino-2-(5-bromo-4-methyl-2-pyridinyl)isoindole-1,3-dione
CID 79730230

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione (CID 102805951) is 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione is Cc1nn(C)cc1N1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione?
The InChIKey is NQNVWGRFBYOQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-7-11(6-16(2)15-7)17-12(18)9-4-3-8(14)5-10(9)13(17)19/h3-6H,14H2,1-2H3.
What are the key properties of 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione?
5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione has a molecular weight of 256.26 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1,3-dimethylpyrazol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 102805951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).