[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate

C24H24F3N3O3 — CID 36734127

IUPAC[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O3/c1-16-21(17(2)30(29-16)14-19-6-4-3-5-7-19)13-28-22(31)15-33-23(32)12-18-8-10-20(11-9-18)24(25,26)27/h3-11H,12-15H2,1-2H3,(H,28,31)
InChIKeyACNIKOFFXSBNSM-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.97
Rot. Bonds8

About [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate

[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 36734127) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID36734127
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3N3O3/c1-16-21(17(2)30(29-16)14-19-6-4-3-5-7-19)13-28-22(31)15-33-23(32)12-18-8-10-20(11-9-18)24(25,26)27/h3-11H,12-15H2,1-2H3,(H,28,31)
InChIKeyACNIKOFFXSBNSM-UHFFFAOYSA-N
XLogP3.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 8943563
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-phenylbutanoate
CID 55467846
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55759911
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 16578756
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 51278295
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55607454
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 36644566
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17499817

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate (CID 36734127) is [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)COC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is ACNIKOFFXSBNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-16-21(17(2)30(29-16)14-19-6-4-3-5-7-19)13-28-22(31)15-33-23(32)12-18-8-10-20(11-9-18)24(25,26)27/h3-11H,12-15H2,1-2H3,(H,28,31).
What are the key properties of [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate?
[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 459.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 36734127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).