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

C21H20ClN4OPS — CID 2335510

IUPAC3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCCC1)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C21H20ClN4OPS/c1-15-19-20(26(24-15)18-7-3-2-4-8-18)23-21(16-9-11-17(22)12-10-16)27-28(19,29)25-13-5-6-14-25/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyFFFGHECTLVFIHW-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.97
Rot. Bonds3

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

3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 2335510) has the molecular formula C21H20ClN4OPS and a molecular weight of 442.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID2335510
Molecular FormulaC21H20ClN4OPS
Molecular Weight442.91 g/mol
Exact Mass442.08
IUPAC Name3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCCC1)OC(c1ccc(Cl)cc1)=N2
InChIInChI=1S/C21H20ClN4OPS/c1-15-19-20(26(24-15)18-7-3-2-4-8-18)23-21(16-9-11-17(22)12-10-16)27-28(19,29)25-13-5-6-14-25/h2-4,7-12H,5-6,13-14H2,1H3
InChIKeyFFFGHECTLVFIHW-UHFFFAOYSA-N
XLogP4.97
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 2310717
7-Methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2324081
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
3-(4-Chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 3287307
1-(Azepan-1-yl)-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 3319114
N,N-dibutyl-3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 3464141
3-(4-Chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(2-ethylpiperidin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 3491464
3-(4-Chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 3681549
3-(4-Chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-1-(4-methylpiperazin-1-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4073483
3-(4-Chlorophenyl)-7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4121783
3-(4-Chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4193361
3-(4-chlorophenyl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N,N-diethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 4650960

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 2335510) is 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCCC1)OC(c1ccc(Cl)cc1)=N2.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The InChIKey is FFFGHECTLVFIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN4OPS/c1-15-19-20(26(24-15)18-7-3-2-4-8-18)23-21(16-9-11-17(22)12-10-16)27-28(19,29)25-13-5-6-14-25/h2-4,7-12H,5-6,13-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 442.91 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methyl-5-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 2335510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).