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

C24H33N5O3 — CID 24790109

IUPAC1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1
InChIInChI=1S/C24H33N5O3/c1-18-12-19(2)29(25-18)16-24(30)28-7-3-4-21(15-28)27-10-8-26(9-11-27)14-20-5-6-22-23(13-20)32-17-31-22/h5-6,12-13,21H,3-4,7-11,14-17H2,1-2H3
InChIKeyXMKPHNDVIKMJRB-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.04
Rot. Bonds5

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

1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 24790109) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID24790109
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1cc(C)n(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1
InChIInChI=1S/C24H33N5O3/c1-18-12-19(2)29(25-18)16-24(30)28-7-3-4-21(15-28)27-10-8-26(9-11-27)14-20-5-6-22-23(13-20)32-17-31-22/h5-6,12-13,21H,3-4,7-11,14-17H2,1-2H3
InChIKeyXMKPHNDVIKMJRB-UHFFFAOYSA-N
XLogP2.04
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2811299
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
N'-[(1E)-1,3-benzodioxol-5-ylmethylene]-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 9647433
1-(1,3-benzodioxol-5-ylmethyl)-4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine
CID 16192037
[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 24790360
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
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-phenylpyrazole-3-carboxamide
CID 5214851
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1H-pyrazol-1-ylacetyl)-3-piperidinyl]piperazine
CID 24790151
1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24793279
N-({(2R,4S,5R)-5-[3-(3,4-Dimethoxyphenyl)-1-methyl-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-2,2-dimethylpropanamide
CID 40779513
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 2425859

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 24790109) is 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1.
What is the InChIKey of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is XMKPHNDVIKMJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-18-12-19(2)29(25-18)16-24(30)28-7-3-4-21(15-28)27-10-8-26(9-11-27)14-20-5-6-22-23(13-20)32-17-31-22/h5-6,12-13,21H,3-4,7-11,14-17H2,1-2H3.
What are the key properties of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 439.56 g/mol, XLogP of 2.04, 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-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 24790109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).