N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine

C20H21N3O2S — CID 42214502

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O2S/c1-26-10-9-21-12-16-13-23(17-5-3-2-4-6-17)22-20(16)15-7-8-18-19(11-15)25-14-24-18/h2-8,11,13,21H,9-10,12,14H2,1H3
InChIKeyUPUXXPLHEXBOOS-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.72
Rot. Bonds7

About N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine

N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine (PubChem CID 42214502) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
PubChem CID42214502
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O2S/c1-26-10-9-21-12-16-13-23(17-5-3-2-4-6-17)22-20(16)15-7-8-18-19(11-15)25-14-24-18/h2-8,11,13,21H,9-10,12,14H2,1H3
InChIKeyUPUXXPLHEXBOOS-UHFFFAOYSA-N
XLogP3.72
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 25382523
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 45175342
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
CID 50768344
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)propanamide
CID 50768256
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 50768301
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 50768331
1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
CID 56713644
3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19513258
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 45202728
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine
CID 85479712
3-[4-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 29214560

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine (CID 42214502) is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine is CSCCNCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine?
The InChIKey is UPUXXPLHEXBOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-26-10-9-21-12-16-13-23(17-5-3-2-4-6-17)22-20(16)15-7-8-18-19(11-15)25-14-24-18/h2-8,11,13,21H,9-10,12,14H2,1H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine has a molecular weight of 367.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 42214502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).