2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C23H28N4O3+2 — CID 7354380

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1N=CC[C@@H]1c1ccccc1
InChIInChI=1S/C23H26N4O3/c28-23(27-20(8-9-24-27)19-4-2-1-3-5-19)16-26-12-10-25(11-13-26)15-18-6-7-21-22(14-18)30-17-29-21/h1-7,9,14,20H,8,10-13,15-17H2/p+2/t20-/m1/s1
InChIKeyDHGZNLGGJKUTOC-HXUWFJFHSA-P
MW408.50 g/mol
LogP-0.34
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7354380) has the molecular formula C23H28N4O3+2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7354380
Molecular FormulaC23H28N4O3+2
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1N=CC[C@@H]1c1ccccc1
InChIInChI=1S/C23H26N4O3/c28-23(27-20(8-9-24-27)19-4-2-1-3-5-19)16-26-12-10-25(11-13-26)15-18-6-7-21-22(14-18)30-17-29-21/h1-7,9,14,20H,8,10-13,15-17H2/p+2/t20-/m1/s1
InChIKeyDHGZNLGGJKUTOC-HXUWFJFHSA-P
XLogP-0.34
TPSA60.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 6970078
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethanone
CID 8754184
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123043
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1,2-diphenylethanone
CID 7123044
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
CID 7372799

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 7354380) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)N1N=CC[C@@H]1c1ccccc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is DHGZNLGGJKUTOC-HXUWFJFHSA-P. The full InChI is InChI=1S/C23H26N4O3/c28-23(27-20(8-9-24-27)19-4-2-1-3-5-19)16-26-12-10-25(11-13-26)15-18-6-7-21-22(14-18)30-17-29-21/h1-7,9,14,20H,8,10-13,15-17H2/p+2/t20-/m1/s1.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 408.50 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7354380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).