N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine

C12H18F3N3O2S — CID 66440116

IUPACN-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(C2(C)CCS(=O)(=O)C2)c1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-3-16-6-9-7-17-18(10(9)12(13,14)15)11(2)4-5-21(19,20)8-11/h7,16H,3-6,8H2,1-2H3
InChIKeyRYGUUERDUUKBCA-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.55
Rot. Bonds4

About N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine

N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 66440116) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID66440116
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC NameN-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(C2(C)CCS(=O)(=O)C2)c1C(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-3-16-6-9-7-17-18(10(9)12(13,14)15)11(2)4-5-21(19,20)8-11/h7,16H,3-6,8H2,1-2H3
InChIKeyRYGUUERDUUKBCA-UHFFFAOYSA-N
XLogP1.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine (CID 66440116) is N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(C2(C)CCS(=O)(=O)C2)c1C(F)(F)F.
What is the InChIKey of N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is RYGUUERDUUKBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-3-16-6-9-7-17-18(10(9)12(13,14)15)11(2)4-5-21(19,20)8-11/h7,16H,3-6,8H2,1-2H3.
What are the key properties of N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine?
N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 325.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methyl-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66440116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).