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

C23H26F3N5O — CID 46880042

IUPAC1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C23H26F3N5O/c1-16-6-3-4-8-18(16)15-29-22(32)20-13-21(23(24,25)26)30-31(20)19-9-5-7-17(12-19)14-28-11-10-27-2/h3-9,12-13,27-28H,10-11,14-15H2,1-2H3,(H,29,32)
InChIKeyNNCCYRAADNQTKP-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.44
Rot. Bonds9

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

1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880042) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID46880042
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C23H26F3N5O/c1-16-6-3-4-8-18(16)15-29-22(32)20-13-21(23(24,25)26)30-31(20)19-9-5-7-17(12-19)14-28-11-10-27-2/h3-9,12-13,27-28H,10-11,14-15H2,1-2H3,(H,29,32)
InChIKeyNNCCYRAADNQTKP-UHFFFAOYSA-N
XLogP3.44
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.44
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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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 46879424
1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 143251914
1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59843290
1-[3-[[2-(ethylamino)ethylamino]methyl]phenyl]-N-[(2Z,4Z)-3-methoxy-2-methylhepta-2,4,6-trienyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 145463393
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(1R)-1-phenylethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578503
tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832646
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832671
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[3-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58832609
1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536076
N-[(3-chlorophenyl)methyl]-1-(2,5-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458229
1-(2-chlorophenyl)-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 57458230

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880042) is 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C)c1.
What is the InChIKey of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NNCCYRAADNQTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-16-6-3-4-8-18(16)15-29-22(32)20-13-21(23(24,25)26)30-31(20)19-9-5-7-17(12-19)14-28-11-10-27-2/h3-9,12-13,27-28H,10-11,14-15H2,1-2H3,(H,29,32).
What are the key properties of 1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 3.44, 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-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).