1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine

C22H24N4O2 — CID 2812586

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine
SMILESc1ccc(-c2[nH]ncc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H24N4O2/c1-2-4-18(5-3-1)22-19(13-23-24-22)15-26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)28-16-27-20/h1-7,12-13H,8-11,14-16H2,(H,23,24)
InChIKeyMCKMXWMMMOGMCK-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.12
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine (PubChem CID 2812586) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine
PubChem CID2812586
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine
SMILESc1ccc(-c2[nH]ncc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H24N4O2/c1-2-4-18(5-3-1)22-19(13-23-24-22)15-26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)28-16-27-20/h1-7,12-13H,8-11,14-16H2,(H,23,24)
InChIKeyMCKMXWMMMOGMCK-UHFFFAOYSA-N
XLogP3.12
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine (CID 2812586) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine is c1ccc(-c2[nH]ncc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine?
The InChIKey is MCKMXWMMMOGMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-2-4-18(5-3-1)22-19(13-23-24-22)15-26-10-8-25(9-11-26)14-17-6-7-20-21(12-17)28-16-27-20/h1-7,12-13H,8-11,14-16H2,(H,23,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine has a molecular weight of 376.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperazine is sourced from PubChem (CID 2812586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).