1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one

C15H19N3O — CID 91580164

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one
SMILESO=c1[nH]n(C2NCC3CCCCC32)c2ccccc12
InChIInChI=1S/C15H19N3O/c19-15-12-7-3-4-8-13(12)18(17-15)14-11-6-2-1-5-10(11)9-16-14/h3-4,7-8,10-11,14,16H,1-2,5-6,9H2,(H,17,19)
InChIKeyCTIFGNROCREHOR-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.24
Rot. Bonds1

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one (PubChem CID 91580164) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one
PubChem CID91580164
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one
SMILESO=c1[nH]n(C2NCC3CCCCC32)c2ccccc12
InChIInChI=1S/C15H19N3O/c19-15-12-7-3-4-8-13(12)18(17-15)14-11-6-2-1-5-10(11)9-16-14/h3-4,7-8,10-11,14,16H,1-2,5-6,9H2,(H,17,19)
InChIKeyCTIFGNROCREHOR-UHFFFAOYSA-N
XLogP2.24
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one (CID 91580164) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one is O=c1[nH]n(C2NCC3CCCCC32)c2ccccc12.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one?
The InChIKey is CTIFGNROCREHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c19-15-12-7-3-4-8-13(12)18(17-15)14-11-6-2-1-5-10(11)9-16-14/h3-4,7-8,10-11,14,16H,1-2,5-6,9H2,(H,17,19).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one has a molecular weight of 257.34 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl)-2H-indazol-3-one is sourced from PubChem (CID 91580164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).