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

C34H31ClF3N6OPS — CID 4073483

IUPAC3-(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
SMILESCc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCN(C)CC2)OC(c2ccc(Cl)cc2)=N3)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H31ClF3N6OPS/c1-22-20-29(23(2)43(22)28-11-7-8-25(21-28)34(36,37)38)30-31-32(44(40-30)27-9-5-4-6-10-27)39-33(24-12-14-26(35)15-13-24)45-46(31,47)42-18-16-41(3)17-19-42/h4-15,20-21H,16-19H2,1-3H3
InChIKeyPEERSIXIPPRJGD-UHFFFAOYSA-N
MW695.15 g/mol
LogP7.91
Rot. Bonds5

About 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

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 (PubChem CID 4073483) has the molecular formula C34H31ClF3N6OPS and a molecular weight of 695.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID4073483
Molecular FormulaC34H31ClF3N6OPS
Molecular Weight695.15 g/mol
Exact Mass694.17
IUPAC Name3-(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
SMILESCc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCN(C)CC2)OC(c2ccc(Cl)cc2)=N3)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H31ClF3N6OPS/c1-22-20-29(23(2)43(22)28-11-7-8-25(21-28)34(36,37)38)30-31-32(44(40-30)27-9-5-4-6-10-27)39-33(24-12-14-26(35)15-13-24)45-46(31,47)42-18-16-41(3)17-19-42/h4-15,20-21H,16-19H2,1-3H3
InChIKeyPEERSIXIPPRJGD-UHFFFAOYSA-N
XLogP7.91
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.15
LogP ≤ 57.91
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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Related Compounds

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
3-(4-Bromophenyl)-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 3295627
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
7-[2,5-Dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-(4-fluorophenyl)-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 3423937
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-Bromophenyl)-7-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-5-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 3497288
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-[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)-1-(2,6-dimethylmorpholin-4-yl)-7-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4131556
3-(4-bromophenyl)-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 4140543

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nn(-c3ccccc3)c3c2P(=S)(N2CCN(C)CC2)OC(c2ccc(Cl)cc2)=N3)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is PEERSIXIPPRJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3N6OPS/c1-22-20-29(23(2)43(22)28-11-7-8-25(21-28)34(36,37)38)30-31-32(44(40-30)27-9-5-4-6-10-27)39-33(24-12-14-26(35)15-13-24)45-46(31,47)42-18-16-41(3)17-19-42/h4-15,20-21H,16-19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 695.15 g/mol, XLogP of 7.91, 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-[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 is sourced from PubChem (CID 4073483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).