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

C32H28ClFN5O2PS — CID 4121783

IUPAC3-(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
SMILESCc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)OC(c2ccc(Cl)cc2)=N3)c(C)n1-c1ccccc1F
InChIInChI=1S/C32H28ClFN5O2PS/c1-21-20-26(22(2)38(21)28-11-7-6-10-27(28)34)29-30-31(39(36-29)25-8-4-3-5-9-25)35-32(23-12-14-24(33)15-13-23)41-42(30,43)37-16-18-40-19-17-37/h3-15,20H,16-19H2,1-2H3
InChIKeyJRBBZCSZNSQVSF-UHFFFAOYSA-N
MW632.10 g/mol
LogP7.11
Rot. Bonds5

About 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

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 (PubChem CID 4121783) has the molecular formula C32H28ClFN5O2PS and a molecular weight of 632.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID4121783
Molecular FormulaC32H28ClFN5O2PS
Molecular Weight632.10 g/mol
Exact Mass631.14
IUPAC Name3-(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
SMILESCc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)OC(c2ccc(Cl)cc2)=N3)c(C)n1-c1ccccc1F
InChIInChI=1S/C32H28ClFN5O2PS/c1-21-20-26(22(2)38(21)28-11-7-6-10-27(28)34)29-30-31(39(36-29)25-8-4-3-5-9-25)35-32(23-12-14-24(33)15-13-23)41-42(30,43)37-16-18-40-19-17-37/h3-15,20H,16-19H2,1-2H3
InChIKeyJRBBZCSZNSQVSF-UHFFFAOYSA-N
XLogP7.11
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.10
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCOCC2)OC(c2ccc(Cl)cc2)=N3)c(C)n1-c1ccccc1F.
What is the InChIKey of 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?
The InChIKey is JRBBZCSZNSQVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN5O2PS/c1-21-20-26(22(2)38(21)28-11-7-6-10-27(28)34)29-30-31(39(36-29)25-8-4-3-5-9-25)35-32(23-12-14-24(33)15-13-23)41-42(30,43)37-16-18-40-19-17-37/h3-15,20H,16-19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 632.10 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4121783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).