1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one

C21H24F3N5O — CID 169095694

IUPAC1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(=O)n(Cc2ccccc2)c1
InChIInChI=1S/C21H24F3N5O/c1-25-8-9-28(2)13-17-11-26-27-19(17)16-10-18(21(22,23)24)20(30)29(14-16)12-15-6-4-3-5-7-15/h3-7,10-11,14,25H,8-9,12-13H2,1-2H3,(H,26,27)
InChIKeyFZQBLYGYDWYOCP-UHFFFAOYSA-N
MW419.45 g/mol
LogP2.96
Rot. Bonds8

About 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one

1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 169095694) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID169095694
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one
SMILESCNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(=O)n(Cc2ccccc2)c1
InChIInChI=1S/C21H24F3N5O/c1-25-8-9-28(2)13-17-11-26-27-19(17)16-10-18(21(22,23)24)20(30)29(14-16)12-15-6-4-3-5-7-15/h3-7,10-11,14,25H,8-9,12-13H2,1-2H3,(H,26,27)
InChIKeyFZQBLYGYDWYOCP-UHFFFAOYSA-N
XLogP2.96
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one (CID 169095694) is 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one is CNCCN(C)Cc1cn[nH]c1-c1cc(C(F)(F)F)c(=O)n(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is FZQBLYGYDWYOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-25-8-9-28(2)13-17-11-26-27-19(17)16-10-18(21(22,23)24)20(30)29(14-16)12-15-6-4-3-5-7-15/h3-7,10-11,14,25H,8-9,12-13H2,1-2H3,(H,26,27).
What are the key properties of 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one?
1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 419.45 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 169095694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).