N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine

C22H25N3O2 — CID 70775023

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O2/c1-3-24(4-2)14-19-15-25(13-17-8-6-5-7-9-17)23-22(19)18-10-11-20-21(12-18)27-16-26-20/h5-12,15H,3-4,13-14,16H2,1-2H3
InChIKeyHXYPAYROLXYSGW-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.17
Rot. Bonds7

About N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine

N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine (PubChem CID 70775023) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
PubChem CID70775023
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O2/c1-3-24(4-2)14-19-15-25(13-17-8-6-5-7-9-17)23-22(19)18-10-11-20-21(12-18)27-16-26-20/h5-12,15H,3-4,13-14,16H2,1-2H3
InChIKeyHXYPAYROLXYSGW-UHFFFAOYSA-N
XLogP4.17
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 42193153
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]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CID 28953743
4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one
CID 26316556
N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 42892462
1-(1,3-benzodioxol-5-yl)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]methanamine
CID 51203393
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 8972985
(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 25377060
2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol
CID 154751596

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine (CID 70775023) is N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine is CCN(CC)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine?
The InChIKey is HXYPAYROLXYSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-24(4-2)14-19-15-25(13-17-8-6-5-7-9-17)23-22(19)18-10-11-20-21(12-18)27-16-26-20/h5-12,15H,3-4,13-14,16H2,1-2H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine has a molecular weight of 363.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 70775023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).