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

C20H21N4OPS — CID 11864998

IUPAC(1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCCO[P@]1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C
InChIInChI=1S/C20H21N4OPS/c1-4-25-26(27)18-15(2)22-24(17-13-9-6-10-14-17)20(18)21-19(23(26)3)16-11-7-5-8-12-16/h5-14H,4H2,1-3H3/t26-/m0/s1
InChIKeyCSJVZOHGABDOIV-SANMLTNESA-N
MW396.46 g/mol
LogP4.18
Rot. Bonds4

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

(1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 11864998) has the molecular formula C20H21N4OPS and a molecular weight of 396.46 g/mol. Its IUPAC name is (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name(1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID11864998
Molecular FormulaC20H21N4OPS
Molecular Weight396.46 g/mol
Exact Mass396.12
IUPAC Name(1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCCO[P@]1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C
InChIInChI=1S/C20H21N4OPS/c1-4-25-26(27)18-15(2)22-24(17-13-9-6-10-14-17)20(18)21-19(23(26)3)16-11-7-5-8-12-16/h5-14H,4H2,1-3H3/t26-/m0/s1
InChIKeyCSJVZOHGABDOIV-SANMLTNESA-N
XLogP4.18
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine with MolForge

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Related Compounds

1-ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323949
1-ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323959
1-ethoxy-2,7-dimethyl-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinine 1-oxide
CID 4626169
3-(4-fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4057477
(1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 11864943
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840
(1S)-2-cyclopropyl-N,N-diethyl-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 11865051
3-(4-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 3691790
4-[(1R)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 11864953
4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 3514745
4-[2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
CID 3612215
4,5-dimethyl-1,3-diphenylpyrazole
CID 13258584

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 11864998) is (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is CCO[P@]1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C.
What is the InChIKey of (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is CSJVZOHGABDOIV-SANMLTNESA-N. The full InChI is InChI=1S/C20H21N4OPS/c1-4-25-26(27)18-15(2)22-24(17-13-9-6-10-14-17)20(18)21-19(23(26)3)16-11-7-5-8-12-16/h5-14H,4H2,1-3H3/t26-/m0/s1.
What are the key properties of (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
(1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 396.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethoxy-2,7-dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 11864998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).