6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

C23H21FN4O3S — CID 53050552

IUPAC6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(F)c3)n(Cc3ccc4c(c3)OCO4)c(=O)c21
InChIInChI=1S/C23H21FN4O3S/c1-3-28-21-20(14(2)26-28)25-23(32-12-16-5-4-6-17(24)9-16)27(22(21)29)11-15-7-8-18-19(10-15)31-13-30-18/h4-10H,3,11-13H2,1-2H3
InChIKeyOHRUJCWHRIFVCQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.13
Rot. Bonds6

About 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 53050552) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID53050552
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(F)c3)n(Cc3ccc4c(c3)OCO4)c(=O)c21
InChIInChI=1S/C23H21FN4O3S/c1-3-28-21-20(14(2)26-28)25-23(32-12-16-5-4-6-17(24)9-16)27(22(21)29)11-15-7-8-18-19(10-15)31-13-30-18/h4-10H,3,11-13H2,1-2H3
InChIKeyOHRUJCWHRIFVCQ-UHFFFAOYSA-N
XLogP4.13
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (CID 53050552) is 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is CCn1nc(C)c2nc(SCc3cccc(F)c3)n(Cc3ccc4c(c3)OCO4)c(=O)c21.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OHRUJCWHRIFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-3-28-21-20(14(2)26-28)25-23(32-12-16-5-4-6-17(24)9-16)27(22(21)29)11-15-7-8-18-19(10-15)31-13-30-18/h4-10H,3,11-13H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?
6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 452.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53050552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).