4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one

C22H22N4O3 — CID 26316556

IUPAC4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)CCN1
InChIInChI=1S/C22H22N4O3/c27-21-14-25(9-8-23-21)12-18-13-26(11-16-4-2-1-3-5-16)24-22(18)17-6-7-19-20(10-17)29-15-28-19/h1-7,10,13H,8-9,11-12,14-15H2,(H,23,27)
InChIKeyPNIRQRWMLXNYOU-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.26
Rot. Bonds5

About 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one

4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one (PubChem CID 26316556) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one
PubChem CID26316556
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)CCN1
InChIInChI=1S/C22H22N4O3/c27-21-14-25(9-8-23-21)12-18-13-26(11-16-4-2-1-3-5-16)24-22(18)17-6-7-19-20(10-17)29-15-28-19/h1-7,10,13H,8-9,11-12,14-15H2,(H,23,27)
InChIKeyPNIRQRWMLXNYOU-UHFFFAOYSA-N
XLogP2.26
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
CID 70775023
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 42245880
(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine
CID 25385660
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CID 28953743
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 26329573
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 42193153
1-(1,3-benzodioxol-5-yl)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]methanamine
CID 51203393
1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
CID 56713644
2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzoic acid
CID 110097407
3-[4-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 29214560
2-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908278
4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazin-2-one
CID 8548455

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one (CID 26316556) is 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one is O=C1CN(Cc2cn(Cc3ccccc3)nc2-c2ccc3c(c2)OCO3)CCN1.
What is the InChIKey of 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one?
The InChIKey is PNIRQRWMLXNYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21-14-25(9-8-23-21)12-18-13-26(11-16-4-2-1-3-5-16)24-22(18)17-6-7-19-20(10-17)29-15-28-19/h1-7,10,13H,8-9,11-12,14-15H2,(H,23,27).
What are the key properties of 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one?
4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one has a molecular weight of 390.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 26316556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).