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

C24H25F2N4O3PS — CID 2320427

IUPAC2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
SMILESCCN(CC)P1(=S)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2CCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25F2N4O3PS/c1-4-29(5-2)34(35)21-16(3)28-30(14-15-32-24(31)18-8-12-20(26)13-9-18)22(21)27-23(33-34)17-6-10-19(25)11-7-17/h6-13H,4-5,14-15H2,1-3H3
InChIKeyUWYRDLROHDKGMY-UHFFFAOYSA-N
MW518.53 g/mol
LogP4.71
Rot. Bonds8

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

2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (PubChem CID 2320427) has the molecular formula C24H25F2N4O3PS and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
PubChem CID2320427
Molecular FormulaC24H25F2N4O3PS
Molecular Weight518.53 g/mol
Exact Mass518.14
IUPAC Name2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
SMILESCCN(CC)P1(=S)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2CCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25F2N4O3PS/c1-4-29(5-2)34(35)21-16(3)28-30(14-15-32-24(31)18-8-12-20(26)13-9-18)22(21)27-23(33-34)17-6-10-19(25)11-7-17/h6-13H,4-5,14-15H2,1-3H3
InChIKeyUWYRDLROHDKGMY-UHFFFAOYSA-N
XLogP4.71
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
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-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxylate
CID 135370821
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate
CID 135371941
Ethyl 1-[(2-fluorophenyl)methyl]-4-methyl-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxylate
CID 142853302
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
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-(5-Anilino-3-methylpyrazol-1-yl)ethyl 4-fluorobenzoate
CID 2363280
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-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate (CID 2320427) is 2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is CCN(CC)P1(=S)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2CCOC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?
The InChIKey is UWYRDLROHDKGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N4O3PS/c1-4-29(5-2)34(35)21-16(3)28-30(14-15-32-24(31)18-8-12-20(26)13-9-18)22(21)27-23(33-34)17-6-10-19(25)11-7-17/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of 2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate?
2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate has a molecular weight of 518.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 2320427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).