1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H26F3N5O — CID 46880198

IUPAC1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3ccccc23)c1
InChIInChI=1S/C26H26F3N5O/c1-30-12-13-31-16-18-6-4-10-21(14-18)34-23(15-24(33-34)26(27,28)29)25(35)32-17-20-9-5-8-19-7-2-3-11-22(19)20/h2-11,14-15,30-31H,12-13,16-17H2,1H3,(H,32,35)
InChIKeyVODCHRGJIRFVGV-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.28
Rot. Bonds9

About 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880198) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880198
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3ccccc23)c1
InChIInChI=1S/C26H26F3N5O/c1-30-12-13-31-16-18-6-4-10-21(14-18)34-23(15-24(33-34)26(27,28)29)25(35)32-17-20-9-5-8-19-7-2-3-11-22(19)20/h2-11,14-15,30-31H,12-13,16-17H2,1H3,(H,32,35)
InChIKeyVODCHRGJIRFVGV-UHFFFAOYSA-N
XLogP4.28
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880198) is 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3ccccc23)c1.
What is the InChIKey of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VODCHRGJIRFVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-30-12-13-31-16-18-6-4-10-21(14-18)34-23(15-24(33-34)26(27,28)29)25(35)32-17-20-9-5-8-19-7-2-3-11-22(19)20/h2-11,14-15,30-31H,12-13,16-17H2,1H3,(H,32,35).
What are the key properties of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-(naphthalen-1-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).