[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C20H24N4O3 — CID 7693900

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H24N4O3/c25-20(19-15-3-1-2-4-16(15)21-22-19)24-9-7-23(8-10-24)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11H,1-4,7-10,12-13H2,(H,21,22)
InChIKeyXDZYNZCKHJDEOX-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.98
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 7693900) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID7693900
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H24N4O3/c25-20(19-15-3-1-2-4-16(15)21-22-19)24-9-7-23(8-10-24)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11H,1-4,7-10,12-13H2,(H,21,22)
InChIKeyXDZYNZCKHJDEOX-UHFFFAOYSA-N
XLogP1.98
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 7693900) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is XDZYNZCKHJDEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-20(19-15-3-1-2-4-16(15)21-22-19)24-9-7-23(8-10-24)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11H,1-4,7-10,12-13H2,(H,21,22).
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 368.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 7693900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).