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

C15H20N4OS — CID 172593315

IUPAC2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCc1cnn(CC)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C15H20N4OS/c1-3-10-8-16-19(4-2)13(10)9-21-15-17-12-7-5-6-11(12)14(20)18-15/h8H,3-7,9H2,1-2H3,(H,17,18,20)
InChIKeyLFIFLGLWKUUVCN-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.33
Rot. Bonds5

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

2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593315) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593315
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCc1cnn(CC)c1CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C15H20N4OS/c1-3-10-8-16-19(4-2)13(10)9-21-15-17-12-7-5-6-11(12)14(20)18-15/h8H,3-7,9H2,1-2H3,(H,17,18,20)
InChIKeyLFIFLGLWKUUVCN-UHFFFAOYSA-N
XLogP2.33
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593315) is 2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCc1cnn(CC)c1CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is LFIFLGLWKUUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-3-10-8-16-19(4-2)13(10)9-21-15-17-12-7-5-6-11(12)14(20)18-15/h8H,3-7,9H2,1-2H3,(H,17,18,20).
What are the key properties of 2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 304.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-diethylpyrazol-5-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).