3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C21H20ClN4O2PS — CID 2324187

IUPAC3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C21H20ClN4O2PS/c1-15-19-20(26(24-15)18-5-3-2-4-6-18)23-21(16-7-9-17(22)10-8-16)28-29(19,30)25-11-13-27-14-12-25/h2-10H,11-14H2,1H3
InChIKeyKUTBBGKXXYJEOZ-UHFFFAOYSA-N
MW458.91 g/mol
LogP4.21
Rot. Bonds3

About 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 2324187) has the molecular formula C21H20ClN4O2PS and a molecular weight of 458.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID2324187
Molecular FormulaC21H20ClN4O2PS
Molecular Weight458.91 g/mol
Exact Mass458.07
IUPAC Name3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C21H20ClN4O2PS/c1-15-19-20(26(24-15)18-5-3-2-4-6-18)23-21(16-7-9-17(22)10-8-16)28-29(19,30)25-11-13-27-14-12-25/h2-10H,11-14H2,1H3
InChIKeyKUTBBGKXXYJEOZ-UHFFFAOYSA-N
XLogP4.21
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.21
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 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 2324187) is 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(c1ccc(Cl)cc1)=N2.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The InChIKey is KUTBBGKXXYJEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN4O2PS/c1-15-19-20(26(24-15)18-5-3-2-4-6-18)23-21(16-7-9-17(22)10-8-16)28-29(19,30)25-11-13-27-14-12-25/h2-10H,11-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 458.91 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 2324187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).