6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

C19H12Cl2N4O2S — CID 984186

IUPAC6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2N4O2S/c20-14-7-6-11(8-15(14)21)16(26)10-28-19-23-17-13(9-22-24-17)18(27)25(19)12-4-2-1-3-5-12/h1-9H,10H2,(H,22,24)
InChIKeyABRDWLBAPZXIDH-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.39
Rot. Bonds5

About 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 984186) has the molecular formula C19H12Cl2N4O2S and a molecular weight of 431.30 g/mol. Its IUPAC name is 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID984186
Molecular FormulaC19H12Cl2N4O2S
Molecular Weight431.30 g/mol
Exact Mass430.01
IUPAC Name6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2N4O2S/c20-14-7-6-11(8-15(14)21)16(26)10-28-19-23-17-13(9-22-24-17)18(27)25(19)12-4-2-1-3-5-12/h1-9H,10H2,(H,22,24)
InChIKeyABRDWLBAPZXIDH-UHFFFAOYSA-N
XLogP4.39
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 984186) is 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ABRDWLBAPZXIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O2S/c20-14-7-6-11(8-15(14)21)16(26)10-28-19-23-17-13(9-22-24-17)18(27)25(19)12-4-2-1-3-5-12/h1-9H,10H2,(H,22,24).
What are the key properties of 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 431.30 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 984186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).