2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C13H15ClN4OS — CID 172593321

IUPAC2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCn1cc(Cl)c(CSc2nc3c(c(=O)[nH]2)CCC3)n1
InChIInChI=1S/C13H15ClN4OS/c1-2-18-6-9(14)11(17-18)7-20-13-15-10-5-3-4-8(10)12(19)16-13/h6H,2-5,7H2,1H3,(H,15,16,19)
InChIKeyRGWJVLCDMUIDED-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.42
Rot. Bonds4

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

2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593321) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593321
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCn1cc(Cl)c(CSc2nc3c(c(=O)[nH]2)CCC3)n1
InChIInChI=1S/C13H15ClN4OS/c1-2-18-6-9(14)11(17-18)7-20-13-15-10-5-3-4-8(10)12(19)16-13/h6H,2-5,7H2,1H3,(H,15,16,19)
InChIKeyRGWJVLCDMUIDED-UHFFFAOYSA-N
XLogP2.42
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593321) is 2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCn1cc(Cl)c(CSc2nc3c(c(=O)[nH]2)CCC3)n1.
What is the InChIKey of 2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is RGWJVLCDMUIDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-2-18-6-9(14)11(17-18)7-20-13-15-10-5-3-4-8(10)12(19)16-13/h6H,2-5,7H2,1H3,(H,15,16,19).
What are the key properties of 2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 310.81 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).