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

C14H15F3N4OS — CID 172593235

IUPAC2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCn1ncc(C(F)(F)F)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C14H15F3N4OS/c1-2-21-11(9(6-18-21)14(15,16)17)7-23-13-19-10-5-3-4-8(10)12(22)20-13/h6H,2-5,7H2,1H3,(H,19,20,22)
InChIKeyCHJALCGLAXKAMX-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.79
Rot. Bonds4

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

2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593235) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593235
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCn1ncc(C(F)(F)F)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C14H15F3N4OS/c1-2-21-11(9(6-18-21)14(15,16)17)7-23-13-19-10-5-3-4-8(10)12(22)20-13/h6H,2-5,7H2,1H3,(H,19,20,22)
InChIKeyCHJALCGLAXKAMX-UHFFFAOYSA-N
XLogP2.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593235) is 2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCn1ncc(C(F)(F)F)c1CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is CHJALCGLAXKAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c1-2-21-11(9(6-18-21)14(15,16)17)7-23-13-19-10-5-3-4-8(10)12(22)20-13/h6H,2-5,7H2,1H3,(H,19,20,22).
What are the key properties of 2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 344.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).