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

C12H13ClN4OS — CID 166246982

IUPAC2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCn1nc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1Cl
InChIInChI=1S/C12H13ClN4OS/c1-17-10(13)5-7(16-17)6-19-12-14-9-4-2-3-8(9)11(18)15-12/h5H,2-4,6H2,1H3,(H,14,15,18)
InChIKeyQSBFBOZPPPRQJN-UHFFFAOYSA-N
MW296.78 g/mol
LogP1.94
Rot. Bonds3

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

2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 166246982) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID166246982
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCn1nc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1Cl
InChIInChI=1S/C12H13ClN4OS/c1-17-10(13)5-7(16-17)6-19-12-14-9-4-2-3-8(9)11(18)15-12/h5H,2-4,6H2,1H3,(H,14,15,18)
InChIKeyQSBFBOZPPPRQJN-UHFFFAOYSA-N
XLogP1.94
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 166246982) is 2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Cn1nc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1Cl.
What is the InChIKey of 2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is QSBFBOZPPPRQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-17-10(13)5-7(16-17)6-19-12-14-9-4-2-3-8(9)11(18)15-12/h5H,2-4,6H2,1H3,(H,14,15,18).
What are the key properties of 2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 296.78 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methylpyrazol-3-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 166246982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).