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

C23H23FN3O2PS — CID 2310718

IUPAC1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OC1CCCCC1)OC(c1ccc(F)cc1)=N2
InChIInChI=1S/C23H23FN3O2PS/c1-16-21-22(27(26-16)19-8-4-2-5-9-19)25-23(17-12-14-18(24)15-13-17)29-30(21,31)28-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11H2,1H3
InChIKeyFYMLPUNPEKUJJP-UHFFFAOYSA-N
MW455.50 g/mol
LogP5.71
Rot. Bonds4

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

1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (PubChem CID 2310718) has the molecular formula C23H23FN3O2PS and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.

Molecular Properties

Compound Name1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
PubChem CID2310718
Molecular FormulaC23H23FN3O2PS
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC Name1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(OC1CCCCC1)OC(c1ccc(F)cc1)=N2
InChIInChI=1S/C23H23FN3O2PS/c1-16-21-22(27(26-16)19-8-4-2-5-9-19)25-23(17-12-14-18(24)15-13-17)29-30(21,31)28-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11H2,1H3
InChIKeyFYMLPUNPEKUJJP-UHFFFAOYSA-N
XLogP5.71
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The IUPAC name of 1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine (CID 2310718) is 1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine.
What is the SMILES notation for 1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The canonical SMILES for 1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CCCCC1)OC(c1ccc(F)cc1)=N2.
What is the InChIKey of 1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
The InChIKey is FYMLPUNPEKUJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN3O2PS/c1-16-21-22(27(26-16)19-8-4-2-5-9-19)25-23(17-12-14-18(24)15-13-17)29-30(21,31)28-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20H,3,6-7,10-11H2,1H3.
What are the key properties of 1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine?
1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine has a molecular weight of 455.50 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-3-(4-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine is sourced from PubChem (CID 2310718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).