2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C15H18F3N4OS+ — CID 172593175

IUPAC2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCn1c(CSc2nc3c(c(=O)[nH]2)CCC3)c(C(F)(F)F)c[n+]1C
InChIInChI=1S/C15H17F3N4OS/c1-3-22-12(10(7-21(22)2)15(16,17)18)8-24-14-19-11-6-4-5-9(11)13(23)20-14/h7H,3-6,8H2,1-2H3/p+1
InChIKeyDEMQUTRIPGXHMX-UHFFFAOYSA-O
MW359.40 g/mol
LogP2.22
Rot. Bonds4

About 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593175) has the molecular formula C15H18F3N4OS+ and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593175
Molecular FormulaC15H18F3N4OS+
Molecular Weight359.40 g/mol
Exact Mass359.11
IUPAC Name2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCn1c(CSc2nc3c(c(=O)[nH]2)CCC3)c(C(F)(F)F)c[n+]1C
InChIInChI=1S/C15H17F3N4OS/c1-3-22-12(10(7-21(22)2)15(16,17)18)8-24-14-19-11-6-4-5-9(11)13(23)20-14/h7H,3-6,8H2,1-2H3/p+1
InChIKeyDEMQUTRIPGXHMX-UHFFFAOYSA-O
XLogP2.22
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one 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-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593175) is 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCn1c(CSc2nc3c(c(=O)[nH]2)CCC3)c(C(F)(F)F)c[n+]1C.
What is the InChIKey of 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is DEMQUTRIPGXHMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17F3N4OS/c1-3-22-12(10(7-21(22)2)15(16,17)18)8-24-14-19-11-6-4-5-9(11)13(23)20-14/h7H,3-6,8H2,1-2H3/p+1.
What are the key properties of 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 359.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-2-methyl-4-(trifluoromethyl)pyrazol-2-ium-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).