2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C22H15ClFN5OS — CID 59723605

IUPAC2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4c(F)cccc4Sc4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C22H15ClFN5OS/c23-13-4-6-14(7-5-13)31-19-3-1-2-15(24)20(19)21-25-9-8-16(27-21)17-12-18-22(30)26-10-11-29(18)28-17/h1-9,12H,10-11H2,(H,26,30)
InChIKeyBZSOOASNYGGSHQ-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.69
Rot. Bonds4

About 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723605) has the molecular formula C22H15ClFN5OS and a molecular weight of 451.91 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723605
Molecular FormulaC22H15ClFN5OS
Molecular Weight451.91 g/mol
Exact Mass451.07
IUPAC Name2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2nc(-c3ccnc(-c4c(F)cccc4Sc4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C22H15ClFN5OS/c23-13-4-6-14(7-5-13)31-19-3-1-2-15(24)20(19)21-25-9-8-16(27-21)17-12-18-22(30)26-10-11-29(18)28-17/h1-9,12H,10-11H2,(H,26,30)
InChIKeyBZSOOASNYGGSHQ-UHFFFAOYSA-N
XLogP4.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723605) is 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2nc(-c3ccnc(-c4c(F)cccc4Sc4ccc(Cl)cc4)n3)cc21.
What is the InChIKey of 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is BZSOOASNYGGSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5OS/c23-13-4-6-14(7-5-13)31-19-3-1-2-15(24)20(19)21-25-9-8-16(27-21)17-12-18-22(30)26-10-11-29(18)28-17/h1-9,12H,10-11H2,(H,26,30).
What are the key properties of 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 451.91 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-chlorophenyl)sulfanyl-6-fluorophenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).