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

C23H20FN4OPS — CID 3691790

IUPAC3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1ccc(P2(=S)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)o1
InChIInChI=1S/C23H20FN4OPS/c1-15-9-14-20(29-15)30(31)21-16(2)26-28(19-7-5-4-6-8-19)23(21)25-22(27(30)3)17-10-12-18(24)13-11-17/h4-14H,1-3H3
InChIKeyMFDWQVALBQDWEV-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.59
Rot. Bonds3

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

3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 3691790) has the molecular formula C23H20FN4OPS and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID3691790
Molecular FormulaC23H20FN4OPS
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1ccc(P2(=S)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)o1
InChIInChI=1S/C23H20FN4OPS/c1-15-9-14-20(29-15)30(31)21-16(2)26-28(19-7-5-4-6-8-19)23(21)25-22(27(30)3)17-10-12-18(24)13-11-17/h4-14H,1-3H3
InChIKeyMFDWQVALBQDWEV-UHFFFAOYSA-N
XLogP4.59
TPSA46.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 3691790) is 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1ccc(P2(=S)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)o1.
What is the InChIKey of 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is MFDWQVALBQDWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN4OPS/c1-15-9-14-20(29-15)30(31)21-16(2)26-28(19-7-5-4-6-8-19)23(21)25-22(27(30)3)17-10-12-18(24)13-11-17/h4-14H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 450.48 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 3691790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).