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

C20H19ClN3O2PS — CID 2310712

IUPAC3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCCCOP1(=S)OC(c2ccc(Cl)cc2)=Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C20H19ClN3O2PS/c1-3-13-25-27(28)18-14(2)23-24(17-7-5-4-6-8-17)19(18)22-20(26-27)15-9-11-16(21)12-10-15/h4-12H,3,13H2,1-2H3
InChIKeyWJKHYOXPBSFSOI-UHFFFAOYSA-N
MW431.89 g/mol
LogP5.30
Rot. Bonds5

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

3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 2310712) has the molecular formula C20H19ClN3O2PS and a molecular weight of 431.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID2310712
Molecular FormulaC20H19ClN3O2PS
Molecular Weight431.89 g/mol
Exact Mass431.06
IUPAC Name3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCCCOP1(=S)OC(c2ccc(Cl)cc2)=Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C20H19ClN3O2PS/c1-3-13-25-27(28)18-14(2)23-24(17-7-5-4-6-8-17)19(18)22-20(26-27)15-9-11-16(21)12-10-15/h4-12H,3,13H2,1-2H3
InChIKeyWJKHYOXPBSFSOI-UHFFFAOYSA-N
XLogP5.30
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.89
LogP ≤ 55.30
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-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 2310712) is 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is CCCOP1(=S)OC(c2ccc(Cl)cc2)=Nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The InChIKey is WJKHYOXPBSFSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN3O2PS/c1-3-13-25-27(28)18-14(2)23-24(17-7-5-4-6-8-17)19(18)22-20(26-27)15-9-11-16(21)12-10-15/h4-12H,3,13H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
3-(4-chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 431.89 g/mol, XLogP of 5.30, 5 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-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 2310712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).