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

C21H23N3O2 — CID 70770286

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O2/c1-3-23(2)13-18-14-24(12-16-7-5-4-6-8-16)22-21(18)17-9-10-19-20(11-17)26-15-25-19/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyIFDMLGLBZRSYFL-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.78
Rot. Bonds6

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

N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine (PubChem CID 70770286) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine
PubChem CID70770286
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O2/c1-3-23(2)13-18-14-24(12-16-7-5-4-6-8-16)22-21(18)17-9-10-19-20(11-17)26-15-25-19/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyIFDMLGLBZRSYFL-UHFFFAOYSA-N
XLogP3.78
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine (CID 70770286) is N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine is CCN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine?
The InChIKey is IFDMLGLBZRSYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-23(2)13-18-14-24(12-16-7-5-4-6-8-16)22-21(18)17-9-10-19-20(11-17)26-15-25-19/h4-11,14H,3,12-13,15H2,1-2H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methylethanamine has a molecular weight of 349.43 g/mol, XLogP of 3.78, 6 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-methylethanamine is sourced from PubChem (CID 70770286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).