1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one

C23H23FN4OS — CID 53050310

IUPAC1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(F)c3)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C23H23FN4OS/c1-3-28-21-20(16(2)26-28)25-23(30-15-18-10-7-11-19(24)14-18)27(22(21)29)13-12-17-8-5-4-6-9-17/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyLMKYIZUJYHGBOW-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.60
Rot. Bonds7

About 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one

1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 53050310) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID53050310
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(F)c3)n(CCc3ccccc3)c(=O)c21
InChIInChI=1S/C23H23FN4OS/c1-3-28-21-20(16(2)26-28)25-23(30-15-18-10-7-11-19(24)14-18)27(22(21)29)13-12-17-8-5-4-6-9-17/h4-11,14H,3,12-13,15H2,1-2H3
InChIKeyLMKYIZUJYHGBOW-UHFFFAOYSA-N
XLogP4.60
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 53050310) is 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one is CCn1nc(C)c2nc(SCc3cccc(F)c3)n(CCc3ccccc3)c(=O)c21.
What is the InChIKey of 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LMKYIZUJYHGBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-3-28-21-20(16(2)26-28)25-23(30-15-18-10-7-11-19(24)14-18)27(22(21)29)13-12-17-8-5-4-6-9-17/h4-11,14H,3,12-13,15H2,1-2H3.
What are the key properties of 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one?
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 422.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53050310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).