7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C21H21N4O2PS — CID 2324081

IUPAC7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(c1ccccc1)=N2
InChIInChI=1S/C21H21N4O2PS/c1-16-19-20(25(23-16)18-10-6-3-7-11-18)22-21(17-8-4-2-5-9-17)27-28(19,29)24-12-14-26-15-13-24/h2-11H,12-15H2,1H3
InChIKeyCHVORTBSEXACBV-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.56
Rot. Bonds3

About 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 2324081) has the molecular formula C21H21N4O2PS and a molecular weight of 424.47 g/mol. Its IUPAC name is 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

Compound Name7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID2324081
Molecular FormulaC21H21N4O2PS
Molecular Weight424.47 g/mol
Exact Mass424.11
IUPAC Name7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(c1ccccc1)=N2
InChIInChI=1S/C21H21N4O2PS/c1-16-19-20(25(23-16)18-10-6-3-7-11-18)22-21(17-8-4-2-5-9-17)27-28(19,29)24-12-14-26-15-13-24/h2-11H,12-15H2,1H3
InChIKeyCHVORTBSEXACBV-UHFFFAOYSA-N
XLogP3.56
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The IUPAC name of 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 2324081) is 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.
What is the SMILES notation for 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The canonical SMILES for 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(c1ccccc1)=N2.
What is the InChIKey of 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The InChIKey is CHVORTBSEXACBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N4O2PS/c1-16-19-20(25(23-16)18-10-6-3-7-11-18)22-21(17-8-4-2-5-9-17)27-28(19,29)24-12-14-26-15-13-24/h2-11H,12-15H2,1H3.
What are the key properties of 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 424.47 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 2324081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).