N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide

C12H16F3N5O2 — CID 138001505

IUPACN-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide
SMILESCn1cc(CNC(=O)CN2CCNCC2=O)c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O2/c1-19-6-8(11(18-19)12(13,14)15)4-17-9(21)7-20-3-2-16-5-10(20)22/h6,16H,2-5,7H2,1H3,(H,17,21)
InChIKeyVOQNKKATDVFGCD-UHFFFAOYSA-N
MW319.29 g/mol
LogP-0.51
Rot. Bonds4

About N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide

N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide (PubChem CID 138001505) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide
PubChem CID138001505
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC NameN-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide
SMILESCn1cc(CNC(=O)CN2CCNCC2=O)c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5O2/c1-19-6-8(11(18-19)12(13,14)15)4-17-9(21)7-20-3-2-16-5-10(20)22/h6,16H,2-5,7H2,1H3,(H,17,21)
InChIKeyVOQNKKATDVFGCD-UHFFFAOYSA-N
XLogP-0.51
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide?
The IUPAC name of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide (CID 138001505) is N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide?
The canonical SMILES for N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide is Cn1cc(CNC(=O)CN2CCNCC2=O)c(C(F)(F)F)n1.
What is the InChIKey of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide?
The InChIKey is VOQNKKATDVFGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-19-6-8(11(18-19)12(13,14)15)4-17-9(21)7-20-3-2-16-5-10(20)22/h6,16H,2-5,7H2,1H3,(H,17,21).
What are the key properties of N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide?
N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide has a molecular weight of 319.29 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-(2-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 138001505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).