1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine

C14H16N4O2 — CID 56771406

IUPAC1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine
SMILESc1cc2c(cc1-c1cc(N3CCNCC3)n[nH]1)OCO2
InChIInChI=1S/C14H16N4O2/c1-2-12-13(20-9-19-12)7-10(1)11-8-14(17-16-11)18-5-3-15-4-6-18/h1-2,7-8,15H,3-6,9H2,(H,16,17)
InChIKeyXUASECLRMMXWHW-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.22
Rot. Bonds2

About 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine

1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine (PubChem CID 56771406) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine.

Molecular Properties

Compound Name1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine
PubChem CID56771406
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine
SMILESc1cc2c(cc1-c1cc(N3CCNCC3)n[nH]1)OCO2
InChIInChI=1S/C14H16N4O2/c1-2-12-13(20-9-19-12)7-10(1)11-8-14(17-16-11)18-5-3-15-4-6-18/h1-2,7-8,15H,3-6,9H2,(H,16,17)
InChIKeyXUASECLRMMXWHW-UHFFFAOYSA-N
XLogP1.22
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine?
The IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine (CID 56771406) is 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine.
What is the SMILES notation for 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine?
The canonical SMILES for 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine is c1cc2c(cc1-c1cc(N3CCNCC3)n[nH]1)OCO2.
What is the InChIKey of 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine?
The InChIKey is XUASECLRMMXWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-12-13(20-9-19-12)7-10(1)11-8-14(17-16-11)18-5-3-15-4-6-18/h1-2,7-8,15H,3-6,9H2,(H,16,17).
What are the key properties of 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine?
1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine has a molecular weight of 272.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]piperazine is sourced from PubChem (CID 56771406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).