3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

C19H18FN4OPS — CID 4057477

IUPAC3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C19H18FN4OPS/c1-13-17-19(24(22-13)16-7-5-4-6-8-16)21-18(23(2)26(17,27)25-3)14-9-11-15(20)12-10-14/h4-12H,1-3H3
InChIKeyRGTWPUUDGILILG-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.92
Rot. Bonds3

About 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 4057477) has the molecular formula C19H18FN4OPS and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID4057477
Molecular FormulaC19H18FN4OPS
Molecular Weight400.42 g/mol
Exact Mass400.09
IUPAC Name3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C19H18FN4OPS/c1-13-17-19(24(22-13)16-7-5-4-6-8-16)21-18(23(2)26(17,27)25-3)14-9-11-15(20)12-10-14/h4-12H,1-3H3
InChIKeyRGTWPUUDGILILG-UHFFFAOYSA-N
XLogP3.92
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
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 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 4057477) is 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is COP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccc(F)cc2)N1C.
What is the InChIKey of 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is RGTWPUUDGILILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN4OPS/c1-13-17-19(24(22-13)16-7-5-4-6-8-16)21-18(23(2)26(17,27)25-3)14-9-11-15(20)12-10-14/h4-12H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 400.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 4057477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).