3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one

C13H9N3O2 — CID 142323439

IUPAC3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one
SMILESC=C1NC(=O)c2cc(C(=O)n3cccn3)ccc21
InChIInChI=1S/C13H9N3O2/c1-8-10-4-3-9(7-11(10)12(17)15-8)13(18)16-6-2-5-14-16/h2-7H,1H2,(H,15,17)
InChIKeyTXOLFABHGSHEFA-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.29
Rot. Bonds1

About 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one

3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one (PubChem CID 142323439) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one.

Molecular Properties

Compound Name3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one
PubChem CID142323439
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one
SMILESC=C1NC(=O)c2cc(C(=O)n3cccn3)ccc21
InChIInChI=1S/C13H9N3O2/c1-8-10-4-3-9(7-11(10)12(17)15-8)13(18)16-6-2-5-14-16/h2-7H,1H2,(H,15,17)
InChIKeyTXOLFABHGSHEFA-UHFFFAOYSA-N
XLogP1.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one?
The IUPAC name of 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one (CID 142323439) is 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one.
What is the SMILES notation for 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one?
The canonical SMILES for 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one is C=C1NC(=O)c2cc(C(=O)n3cccn3)ccc21.
What is the InChIKey of 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one?
The InChIKey is TXOLFABHGSHEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c1-8-10-4-3-9(7-11(10)12(17)15-8)13(18)16-6-2-5-14-16/h2-7H,1H2,(H,15,17).
What are the key properties of 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one?
3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one has a molecular weight of 239.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-6-(pyrazole-1-carbonyl)isoindol-1-one is sourced from PubChem (CID 142323439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).