2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate

C24H25N4O3PS — CID 2320457

IUPAC2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate
SMILESCc1nn(CCOC(=O)c2ccccc2)c2c1P(=S)(N1CCCC1)OC(c1ccccc1)=N2
InChIInChI=1S/C24H25N4O3PS/c1-18-21-22(28(26-18)16-17-30-24(29)20-12-6-3-7-13-20)25-23(19-10-4-2-5-11-19)31-32(21,33)27-14-8-9-15-27/h2-7,10-13H,8-9,14-17H2,1H3
InChIKeyVMQUEEHVWMDHDU-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.19
Rot. Bonds6

About 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate

2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate (PubChem CID 2320457) has the molecular formula C24H25N4O3PS and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate
PubChem CID2320457
Molecular FormulaC24H25N4O3PS
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate
SMILESCc1nn(CCOC(=O)c2ccccc2)c2c1P(=S)(N1CCCC1)OC(c1ccccc1)=N2
InChIInChI=1S/C24H25N4O3PS/c1-18-21-22(28(26-18)16-17-30-24(29)20-12-6-3-7-13-20)25-23(19-10-4-2-5-11-19)31-32(21,33)27-14-8-9-15-27/h2-7,10-13H,8-9,14-17H2,1H3
InChIKeyVMQUEEHVWMDHDU-UHFFFAOYSA-N
XLogP4.19
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.19
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

tert-butyl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 44399684
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-[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
2-[(1R)-1-(diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-fluorobenzoate
CID 11864875
propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 172956565
2-[3-(4-Chlorophenyl)-7-methyl-1-morpholin-4-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-chlorobenzoate
CID 2316222
2-[7-Methyl-3-(4-nitrophenyl)-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
CID 2316224

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate?
The IUPAC name of 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate (CID 2320457) is 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate.
What is the SMILES notation for 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate?
The canonical SMILES for 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate is Cc1nn(CCOC(=O)c2ccccc2)c2c1P(=S)(N1CCCC1)OC(c1ccccc1)=N2.
What is the InChIKey of 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate?
The InChIKey is VMQUEEHVWMDHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4O3PS/c1-18-21-22(28(26-18)16-17-30-24(29)20-12-6-3-7-13-20)25-23(19-10-4-2-5-11-19)31-32(21,33)27-14-8-9-15-27/h2-7,10-13H,8-9,14-17H2,1H3.
What are the key properties of 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate?
2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate has a molecular weight of 480.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate is sourced from PubChem (CID 2320457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).