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

C20H20FN4OPS — CID 2323959

IUPAC1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C
InChIInChI=1S/C20H20FN4OPS/c1-4-26-27(28)18-14(2)23-25(15-10-6-5-7-11-15)20(18)22-19(24(27)3)16-12-8-9-13-17(16)21/h5-13H,4H2,1-3H3
InChIKeySDDVXCDZHQTYIT-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.31
Rot. Bonds4

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

1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 2323959) has the molecular formula C20H20FN4OPS and a molecular weight of 414.45 g/mol. Its IUPAC name is 1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID2323959
Molecular FormulaC20H20FN4OPS
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C
InChIInChI=1S/C20H20FN4OPS/c1-4-26-27(28)18-14(2)23-25(15-10-6-5-7-11-15)20(18)22-19(24(27)3)16-12-8-9-13-17(16)21/h5-13H,4H2,1-3H3
InChIKeySDDVXCDZHQTYIT-UHFFFAOYSA-N
XLogP4.31
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.31
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 1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 2323959) is 1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is CCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C.
What is the InChIKey of 1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is SDDVXCDZHQTYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN4OPS/c1-4-26-27(28)18-14(2)23-25(15-10-6-5-7-11-15)20(18)22-19(24(27)3)16-12-8-9-13-17(16)21/h5-13H,4H2,1-3H3.
What are the key properties of 1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 414.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 2323959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).