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

C23H21N4OPS — CID 3538454

IUPAC2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1ccc(P2(=S)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)o1
InChIInChI=1S/C23H21N4OPS/c1-16-14-15-20(28-16)29(30)21-17(2)25-27(19-12-8-5-9-13-19)23(21)24-22(26(29)3)18-10-6-4-7-11-18/h4-15H,1-3H3
InChIKeyDYNCRCVECIPSLR-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.45
Rot. Bonds3

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

2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 3538454) has the molecular formula C23H21N4OPS and a molecular weight of 432.49 g/mol. Its IUPAC name is 2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID3538454
Molecular FormulaC23H21N4OPS
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1ccc(P2(=S)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)o1
InChIInChI=1S/C23H21N4OPS/c1-16-14-15-20(28-16)29(30)21-17(2)25-27(19-12-8-5-9-13-19)23(21)24-22(26(29)3)18-10-6-4-7-11-18/h4-15H,1-3H3
InChIKeyDYNCRCVECIPSLR-UHFFFAOYSA-N
XLogP4.45
TPSA46.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.45
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 2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 3538454) is 2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1ccc(P2(=S)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)o1.
What is the InChIKey of 2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is DYNCRCVECIPSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N4OPS/c1-16-14-15-20(28-16)29(30)21-17(2)25-27(19-12-8-5-9-13-19)23(21)24-22(26(29)3)18-10-6-4-7-11-18/h4-15H,1-3H3.
What are the key properties of 2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 432.49 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 3538454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).