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

C12H16F3N3O2S — CID 66440081

IUPACN-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
SMILESO=S1(=O)CCC(n2ncc(CNC3CC3)c2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)11-8(5-16-9-1-2-9)6-17-18(11)10-3-4-21(19,20)7-10/h6,9-10,16H,1-5,7H2
InChIKeyQVTIUOZTKCAFTN-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.51
Rot. Bonds4

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

N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 66440081) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
PubChem CID66440081
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC NameN-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
SMILESO=S1(=O)CCC(n2ncc(CNC3CC3)c2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)11-8(5-16-9-1-2-9)6-17-18(11)10-3-4-21(19,20)7-10/h6,9-10,16H,1-5,7H2
InChIKeyQVTIUOZTKCAFTN-UHFFFAOYSA-N
XLogP1.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine 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-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine (CID 66440081) is N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine is O=S1(=O)CCC(n2ncc(CNC3CC3)c2C(F)(F)F)C1.
What is the InChIKey of N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is QVTIUOZTKCAFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)11-8(5-16-9-1-2-9)6-17-18(11)10-3-4-21(19,20)7-10/h6,9-10,16H,1-5,7H2.
What are the key properties of N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine?
N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 323.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66440081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).