2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate

C24H23F2N4O4PS — CID 2320425

IUPAC2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
SMILESCc1nn(CCOC(=O)c2ccc(F)cc2)c2c1P(=S)(N1CCOCC1)OC(c1ccc(F)cc1)=N2
InChIInChI=1S/C24H23F2N4O4PS/c1-16-21-22(30(28-16)12-15-33-24(31)18-4-8-20(26)9-5-18)27-23(17-2-6-19(25)7-3-17)34-35(21,36)29-10-13-32-14-11-29/h2-9H,10-15H2,1H3
InChIKeyCPGSAPZGQMBWFS-UHFFFAOYSA-N
MW532.51 g/mol
LogP3.70
Rot. Bonds6

About 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate

2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (PubChem CID 2320425) has the molecular formula C24H23F2N4O4PS and a molecular weight of 532.51 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
PubChem CID2320425
Molecular FormulaC24H23F2N4O4PS
Molecular Weight532.51 g/mol
Exact Mass532.11
IUPAC Name2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
SMILESCc1nn(CCOC(=O)c2ccc(F)cc2)c2c1P(=S)(N1CCOCC1)OC(c1ccc(F)cc1)=N2
InChIInChI=1S/C24H23F2N4O4PS/c1-16-21-22(30(28-16)12-15-33-24(31)18-4-8-20(26)9-5-18)27-23(17-2-6-19(25)7-3-17)34-35(21,36)29-10-13-32-14-11-29/h2-9H,10-15H2,1H3
InChIKeyCPGSAPZGQMBWFS-UHFFFAOYSA-N
XLogP3.70
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[(E)-(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 44399612
3-[3-(4-Fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320423
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135370788
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate
CID 135371374
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-ethylpyrazole-4-carboxylate
CID 135371711
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate
CID 135371941
2-[1-(Diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
CID 2320427
2-[3-(4-Fluorophenyl)-7-methyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
CID 2320428
2-[1-(Azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
CID 2320439
2-[1-(2,6-Dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
CID 4650227
2-[3-(4-Fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
CID 4829552
2-[(1S)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
CID 11864874

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (CID 2320425) is 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is Cc1nn(CCOC(=O)c2ccc(F)cc2)c2c1P(=S)(N1CCOCC1)OC(c1ccc(F)cc1)=N2.
What is the InChIKey of 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?
The InChIKey is CPGSAPZGQMBWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N4O4PS/c1-16-21-22(30(28-16)12-15-33-24(31)18-4-8-20(26)9-5-18)27-23(17-2-6-19(25)7-3-17)34-35(21,36)29-10-13-32-14-11-29/h2-9H,10-15H2,1H3.
What are the key properties of 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?
2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate has a molecular weight of 532.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 2320425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).