3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole

C19H20N4O2 — CID 18663218

IUPAC3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole
SMILESc1ccc2c(CN3CCN(c4ccc5c(c4)OCO5)CC3)[nH]nc2c1
InChIInChI=1S/C19H20N4O2/c1-2-4-16-15(3-1)17(21-20-16)12-22-7-9-23(10-8-22)14-5-6-18-19(11-14)25-13-24-18/h1-6,11H,7-10,12-13H2,(H,20,21)
InChIKeyOMGFTMWKXSGDRT-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.61
Rot. Bonds3

About 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole

3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole (PubChem CID 18663218) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole
PubChem CID18663218
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole
SMILESc1ccc2c(CN3CCN(c4ccc5c(c4)OCO5)CC3)[nH]nc2c1
InChIInChI=1S/C19H20N4O2/c1-2-4-16-15(3-1)17(21-20-16)12-22-7-9-23(10-8-22)14-5-6-18-19(11-14)25-13-24-18/h1-6,11H,7-10,12-13H2,(H,20,21)
InChIKeyOMGFTMWKXSGDRT-UHFFFAOYSA-N
XLogP2.61
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole (CID 18663218) is 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole is c1ccc2c(CN3CCN(c4ccc5c(c4)OCO5)CC3)[nH]nc2c1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole?
The InChIKey is OMGFTMWKXSGDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-2-4-16-15(3-1)17(21-20-16)12-22-7-9-23(10-8-22)14-5-6-18-19(11-14)25-13-24-18/h1-6,11H,7-10,12-13H2,(H,20,21).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole?
3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole has a molecular weight of 336.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole is sourced from PubChem (CID 18663218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).