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

C24H25N6O7PS — CID 2316226

IUPAC2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
SMILESCCN(CC)P1(=S)OC(c2ccc([N+](=O)[O-])cc2)=Nc2c1c(C)nn2CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N6O7PS/c1-4-27(5-2)38(39)21-16(3)26-28(14-15-36-24(31)18-8-12-20(13-9-18)30(34)35)22(21)25-23(37-38)17-6-10-19(11-7-17)29(32)33/h6-13H,4-5,14-15H2,1-3H3
InChIKeyDMGOTKBPWQLLPT-UHFFFAOYSA-N
MW572.54 g/mol
LogP4.25
Rot. Bonds10

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

2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate (PubChem CID 2316226) has the molecular formula C24H25N6O7PS and a molecular weight of 572.54 g/mol. Its IUPAC name is 2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
PubChem CID2316226
Molecular FormulaC24H25N6O7PS
Molecular Weight572.54 g/mol
Exact Mass572.12
IUPAC Name2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
SMILESCCN(CC)P1(=S)OC(c2ccc([N+](=O)[O-])cc2)=Nc2c1c(C)nn2CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N6O7PS/c1-4-27(5-2)38(39)21-16(3)26-28(14-15-36-24(31)18-8-12-20(13-9-18)30(34)35)22(21)25-23(37-38)17-6-10-19(11-7-17)29(32)33/h6-13H,4-5,14-15H2,1-3H3
InChIKeyDMGOTKBPWQLLPT-UHFFFAOYSA-N
XLogP4.25
TPSA155.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate (CID 2316226) is 2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate is CCN(CC)P1(=S)OC(c2ccc([N+](=O)[O-])cc2)=Nc2c1c(C)nn2CCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate?
The InChIKey is DMGOTKBPWQLLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N6O7PS/c1-4-27(5-2)38(39)21-16(3)26-28(14-15-36-24(31)18-8-12-20(13-9-18)30(34)35)22(21)25-23(37-38)17-6-10-19(11-7-17)29(32)33/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of 2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate?
2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate has a molecular weight of 572.54 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 2316226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).