N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine

C17H19N5O3 — CID 26328646

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCN(CCc1cnn(C)c1)Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C17H19N5O3/c1-21(6-5-12-8-18-22(2)9-12)10-16-19-17(20-25-16)13-3-4-14-15(7-13)24-11-23-14/h3-4,7-9H,5-6,10-11H2,1-2H3
InChIKeyCAJFBJRBCOHQCU-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.87
Rot. Bonds6

About N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine

N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 26328646) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID26328646
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCN(CCc1cnn(C)c1)Cc1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C17H19N5O3/c1-21(6-5-12-8-18-22(2)9-12)10-16-19-17(20-25-16)13-3-4-14-15(7-13)24-11-23-14/h3-4,7-9H,5-6,10-11H2,1-2H3
InChIKeyCAJFBJRBCOHQCU-UHFFFAOYSA-N
XLogP1.87
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 30853101
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 51223980
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,1,3-benzoxadiazol-5-yl)-N-methylmethanamine
CID 42244756
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 8924238
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31848008
2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-6-(4-methylphenyl)pyridazin-3-one
CID 50843751
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid
CID 103004734
N-[(1-methylpyrazol-4-yl)methyl]-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 28734076
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 6485272
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine
CID 166198897
N-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butan-2-yl-3-phenylpropanamide
CID 83281479

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine (CID 26328646) is N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine is CN(CCc1cnn(C)c1)Cc1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is CAJFBJRBCOHQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-21(6-5-12-8-18-22(2)9-12)10-16-19-17(20-25-16)13-3-4-14-15(7-13)24-11-23-14/h3-4,7-9H,5-6,10-11H2,1-2H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 341.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 26328646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).