3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

C23H16ClFN3O2PS — CID 4662589

IUPAC3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(Oc1ccccc1F)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C23H16ClFN3O2PS/c1-15-21-22(28(27-15)18-7-3-2-4-8-18)26-23(16-11-13-17(24)14-12-16)30-31(21,32)29-20-10-6-5-9-19(20)25/h2-14H,1H3
InChIKeyHRYFLWHYFUUPFW-UHFFFAOYSA-N
MW483.89 g/mol
LogP6.10
Rot. Bonds4

About 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine

3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 4662589) has the molecular formula C23H16ClFN3O2PS and a molecular weight of 483.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID4662589
Molecular FormulaC23H16ClFN3O2PS
Molecular Weight483.89 g/mol
Exact Mass483.04
IUPAC Name3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(Oc1ccccc1F)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C23H16ClFN3O2PS/c1-15-21-22(28(27-15)18-7-3-2-4-8-18)26-23(16-11-13-17(24)14-12-16)30-31(21,32)29-20-10-6-5-9-19(20)25/h2-14H,1H3
InChIKeyHRYFLWHYFUUPFW-UHFFFAOYSA-N
XLogP6.10
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.89
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2310718
3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidene-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 2335528
[4-[[3-(4-Chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
CID 126027241
2-[[4-(4-Chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol
CID 1239935
3-(4-Chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2335510
3-(4-Chlorophenyl)-7-methyl-1-(2-phenoxyethoxy)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2307781
3-(4-Chlorophenyl)-1-cyclohexyloxy-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2307783
3-(4-Chlorophenyl)-7-methyl-5-phenyl-1-propoxy-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2310712
3-(4-Chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-ylpyrazolo[4,5-c][1,5,2]oxazaphosphinine 1-oxide
CID 2310716
3-(4-Chlorophenyl)-7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2324187
3-(4-chlorophenyl)-7-methyl-N,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 2335495
N-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 2335501

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 4662589) is 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(Oc1ccccc1F)OC(c1ccc(Cl)cc1)=N2.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The InChIKey is HRYFLWHYFUUPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN3O2PS/c1-15-21-22(28(27-15)18-7-3-2-4-8-18)26-23(16-11-13-17(24)14-12-16)30-31(21,32)29-20-10-6-5-9-19(20)25/h2-14H,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 483.89 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 4662589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).