2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide

C18H20F3N3O2S — CID 90615574

IUPAC2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
SMILESCCSc1ccccc1C(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C18H20F3N3O2S/c1-2-27-15-6-4-3-5-12(15)17(25)22-8-9-24-14-7-10-26-11-13(14)16(23-24)18(19,20)21/h3-6H,2,7-11H2,1H3,(H,22,25)
InChIKeyWNLKVLGFXZDFAL-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.52
Rot. Bonds6

About 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide

2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide (PubChem CID 90615574) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
PubChem CID90615574
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
SMILESCCSc1ccccc1C(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2
InChIInChI=1S/C18H20F3N3O2S/c1-2-27-15-6-4-3-5-12(15)17(25)22-8-9-24-14-7-10-26-11-13(14)16(23-24)18(19,20)21/h3-6H,2,7-11H2,1H3,(H,22,25)
InChIKeyWNLKVLGFXZDFAL-UHFFFAOYSA-N
XLogP3.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide 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 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
The IUPAC name of 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide (CID 90615574) is 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
The canonical SMILES for 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide is CCSc1ccccc1C(=O)NCCn1nc(C(F)(F)F)c2c1CCOC2.
What is the InChIKey of 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
The InChIKey is WNLKVLGFXZDFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-2-27-15-6-4-3-5-12(15)17(25)22-8-9-24-14-7-10-26-11-13(14)16(23-24)18(19,20)21/h3-6H,2,7-11H2,1H3,(H,22,25).
What are the key properties of 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide?
2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide has a molecular weight of 399.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 90615574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).