5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid

C13H15N3O4 — CID 24711422

IUPAC5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C13H15N3O4/c1-15-10(9(6-14-15)13(19)20)16-11(17)7-4-2-3-5-8(7)12(16)18/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyRQHNXKPKRVYWHN-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.80
Rot. Bonds2

About 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid

5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 24711422) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid
PubChem CID24711422
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C13H15N3O4/c1-15-10(9(6-14-15)13(19)20)16-11(17)7-4-2-3-5-8(7)12(16)18/h6-8H,2-5H2,1H3,(H,19,20)
InChIKeyRQHNXKPKRVYWHN-UHFFFAOYSA-N
XLogP0.80
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid (CID 24711422) is 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is RQHNXKPKRVYWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-15-10(9(6-14-15)13(19)20)16-11(17)7-4-2-3-5-8(7)12(16)18/h6-8H,2-5H2,1H3,(H,19,20).
What are the key properties of 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid?
5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 24711422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).