ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride

C9H13Cl3N3O2PS — CID 123610083

IUPACethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride
SMILESCC.CSc1cc(=O)n2[nH]ccc2n1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C7H7N3OS.C2H6.Cl3OP/c1-12-6-4-7(11)10-5(9-6)2-3-8-10;1-2;1-5(2,3)4/h2-4,8H,1H3;1-2H3;
InChIKeyDUOYWBOCAADLPA-UHFFFAOYSA-N
MW364.62 g/mol
LogP4.58
Rot. Bonds1

About ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride

ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride (PubChem CID 123610083) has the molecular formula C9H13Cl3N3O2PS and a molecular weight of 364.62 g/mol. Its IUPAC name is ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride.

Molecular Properties

Compound Nameethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride
PubChem CID123610083
Molecular FormulaC9H13Cl3N3O2PS
Molecular Weight364.62 g/mol
Exact Mass362.95
IUPAC Nameethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride
SMILESCC.CSc1cc(=O)n2[nH]ccc2n1.O=P(Cl)(Cl)Cl
InChIInChI=1S/C7H7N3OS.C2H6.Cl3OP/c1-12-6-4-7(11)10-5(9-6)2-3-8-10;1-2;1-5(2,3)4/h2-4,8H,1H3;1-2H3;
InChIKeyDUOYWBOCAADLPA-UHFFFAOYSA-N
XLogP4.58
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride?
The IUPAC name of ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride (CID 123610083) is ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride.
What is the SMILES notation for ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride?
The canonical SMILES for ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride is CC.CSc1cc(=O)n2[nH]ccc2n1.O=P(Cl)(Cl)Cl.
What is the InChIKey of ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride?
The InChIKey is DUOYWBOCAADLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS.C2H6.Cl3OP/c1-12-6-4-7(11)10-5(9-6)2-3-8-10;1-2;1-5(2,3)4/h2-4,8H,1H3;1-2H3;.
What are the key properties of ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride?
ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride has a molecular weight of 364.62 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;phosphoryl trichloride is sourced from PubChem (CID 123610083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).