About N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 85473407) has the molecular formula C22H33F3N4O2
and a molecular weight of 442.53 g/mol. Its IUPAC name is N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
Molecular Properties
| Compound Name | N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine |
|---|
| PubChem CID | 85473407 |
|---|
| Molecular Formula | C22H33F3N4O2 |
|---|
| Molecular Weight | 442.53 g/mol |
|---|
| Exact Mass | 442.26 |
|---|
| IUPAC Name | N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine |
|---|
| SMILES | COCCOc1c(CCC(C)C)cc(C(F)(F)F)cc1-c1[nH]ncc1CN(C)CCN |
|---|
| InChI | InChI=1S/C22H33F3N4O2/c1-15(2)5-6-16-11-18(22(23,24)25)12-19(21(16)31-10-9-30-4)20-17(13-27-28-20)14-29(3)8-7-26/h11-13,15H,5-10,14,26H2,1-4H3,(H,27,28) |
|---|
| InChIKey | LKRIADXEXSHMRO-UHFFFAOYSA-N |
|---|
| XLogP | 4.10 |
|---|
| TPSA | 76.40 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 442.53 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 85473407) is N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is COCCOc1c(CCC(C)C)cc(C(F)(F)F)cc1-c1[nH]ncc1CN(C)CCN.
What is the InChIKey of N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is LKRIADXEXSHMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4O2/c1-15(2)5-6-16-11-18(22(23,24)25)12-19(21(16)31-10-9-30-4)20-17(13-27-28-20)14-29(3)8-7-26/h11-13,15H,5-10,14,26H2,1-4H3,(H,27,28).
What are the key properties of N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 442.53 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[2-(2-methoxyethoxy)-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 85473407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).