ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate

C13H13F3N4O2S2 — CID 10110189

IUPACethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-n2ncc(SC(F)(F)F)c2C)n1
InChIInChI=1S/C13H13F3N4O2S2/c1-3-22-11(21)7-23-12-17-5-4-10(19-12)20-8(2)9(6-18-20)24-13(14,15)16/h4-6H,3,7H2,1-2H3
InChIKeyQTWCBWCBGPYWKM-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.24
Rot. Bonds6

About ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 10110189) has the molecular formula C13H13F3N4O2S2 and a molecular weight of 378.40 g/mol. Its IUPAC name is ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate
PubChem CID10110189
Molecular FormulaC13H13F3N4O2S2
Molecular Weight378.40 g/mol
Exact Mass378.04
IUPAC Nameethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-n2ncc(SC(F)(F)F)c2C)n1
InChIInChI=1S/C13H13F3N4O2S2/c1-3-22-11(21)7-23-12-17-5-4-10(19-12)20-8(2)9(6-18-20)24-13(14,15)16/h4-6H,3,7H2,1-2H3
InChIKeyQTWCBWCBGPYWKM-UHFFFAOYSA-N
XLogP3.24
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate 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 ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate (CID 10110189) is ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nccc(-n2ncc(SC(F)(F)F)c2C)n1.
What is the InChIKey of ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is QTWCBWCBGPYWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S2/c1-3-22-11(21)7-23-12-17-5-4-10(19-12)20-8(2)9(6-18-20)24-13(14,15)16/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 378.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-methyl-4-(trifluoromethylsulfanyl)pyrazol-1-yl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 10110189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).