About N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 131979160) has the molecular formula C18H24ClF3N4O2
and a molecular weight of 420.86 g/mol. Its IUPAC name is N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
Molecular Properties
| Compound Name | N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine |
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| PubChem CID | 131979160 |
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| Molecular Formula | C18H24ClF3N4O2 |
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| Molecular Weight | 420.86 g/mol |
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| Exact Mass | 420.15 |
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| IUPAC Name | N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine |
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| SMILES | COCCCOc1cc(-c2[nH]ncc2CN(C)CCN)cc(C(F)(F)F)c1Cl |
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| InChI | InChI=1S/C18H24ClF3N4O2/c1-26(5-4-23)11-13-10-24-25-17(13)12-8-14(18(20,21)22)16(19)15(9-12)28-7-3-6-27-2/h8-10H,3-7,11,23H2,1-2H3,(H,24,25) |
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| InChIKey | KKRWCLTUYCIXRM-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 76.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 420.86 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 131979160) is N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is COCCCOc1cc(-c2[nH]ncc2CN(C)CCN)cc(C(F)(F)F)c1Cl.
What is the InChIKey of N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is KKRWCLTUYCIXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3N4O2/c1-26(5-4-23)11-13-10-24-25-17(13)12-8-14(18(20,21)22)16(19)15(9-12)28-7-3-6-27-2/h8-10H,3-7,11,23H2,1-2H3,(H,24,25).
What are the key properties of N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 420.86 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-[4-chloro-3-(3-methoxypropoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 131979160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).