3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one

C19H21N3O3 — CID 110458665

IUPAC3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2c1c(-c1ccc3c(c1)OCO3)nn2C1CCNCC1
InChIInChI=1S/C19H21N3O3/c23-15-3-1-2-14-18(15)19(21-22(14)13-6-8-20-9-7-13)12-4-5-16-17(10-12)25-11-24-16/h4-5,10,13,20H,1-3,6-9,11H2
InChIKeyDQOFENDKVQWGFW-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.72
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one

3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 110458665) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID110458665
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2c1c(-c1ccc3c(c1)OCO3)nn2C1CCNCC1
InChIInChI=1S/C19H21N3O3/c23-15-3-1-2-14-18(15)19(21-22(14)13-6-8-20-9-7-13)12-4-5-16-17(10-12)25-11-24-16/h4-5,10,13,20H,1-3,6-9,11H2
InChIKeyDQOFENDKVQWGFW-UHFFFAOYSA-N
XLogP2.72
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one (CID 110458665) is 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one is O=C1CCCc2c1c(-c1ccc3c(c1)OCO3)nn2C1CCNCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is DQOFENDKVQWGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-15-3-1-2-14-18(15)19(21-22(14)13-6-8-20-9-7-13)12-4-5-16-17(10-12)25-11-24-16/h4-5,10,13,20H,1-3,6-9,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one?
3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 339.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-piperidin-4-yl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 110458665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).