1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

C22H29N5O3 — CID 24790151

IUPAC1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H29N5O3/c28-22(16-27-8-2-6-23-27)26-7-1-3-19(15-26)25-11-9-24(10-12-25)14-18-4-5-20-21(13-18)30-17-29-20/h2,4-6,8,13,19H,1,3,7,9-12,14-17H2
InChIKeyRJERVSZLJWQKNM-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.42
Rot. Bonds5

About 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone

1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 24790151) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID24790151
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H29N5O3/c28-22(16-27-8-2-6-23-27)26-7-1-3-19(15-26)25-11-9-24(10-12-25)14-18-4-5-20-21(13-18)30-17-29-20/h2,4-6,8,13,19H,1,3,7,9-12,14-17H2
InChIKeyRJERVSZLJWQKNM-UHFFFAOYSA-N
XLogP1.42
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine
CID 16192037
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24790109
1-(1,3-benzodioxol-4-ylmethyl)-N-(4-pyrazol-1-ylphenyl)piperidine-2-carboxamide
CID 24817823
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)ethanone
CID 1511608
1-{4-[(2H-1,3-Benzodioxol-5-YL)methyl]piperazin-1-YL}-2-{1H,4H-chromeno[4,3-C]pyrazol-1-YL}ethan-1-one
CID 5309185
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24793279
N-[(1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]acetamide
CID 16187477
2-[1-(3,4-dimethoxybenzyl)-3-oxopiperazin-2-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 16191011
2-[1-(3,4-dimethoxybenzyl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191856
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}piperazine
CID 24817557
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-(4-nitro-1H-pyrazol-1-yl)-1-propanone
CID 5303375
US11104680, Example 17
CID 131984905

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 24790151) is 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is RJERVSZLJWQKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c28-22(16-27-8-2-6-23-27)26-7-1-3-19(15-26)25-11-9-24(10-12-25)14-18-4-5-20-21(13-18)30-17-29-20/h2,4-6,8,13,19H,1,3,7,9-12,14-17H2.
What are the key properties of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 411.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 24790151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).