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

C25H25N6O7PS — CID 5227288

IUPAC2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
SMILESCc1nn(CCOC(=O)c2ccc([N+](=O)[O-])cc2)c2c1P(=S)(N1CCCCC1)OC(c1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C25H25N6O7PS/c1-17-22-23(29(27-17)15-16-37-25(32)19-7-11-21(12-8-19)31(35)36)26-24(18-5-9-20(10-6-18)30(33)34)38-39(22,40)28-13-3-2-4-14-28/h5-12H,2-4,13-16H2,1H3
InChIKeyRDTIHPVHOVGELD-UHFFFAOYSA-N
MW584.55 g/mol
LogP4.39
Rot. Bonds8

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

2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate (PubChem CID 5227288) has the molecular formula C25H25N6O7PS and a molecular weight of 584.55 g/mol. Its IUPAC name is 2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
PubChem CID5227288
Molecular FormulaC25H25N6O7PS
Molecular Weight584.55 g/mol
Exact Mass584.12
IUPAC Name2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate
SMILESCc1nn(CCOC(=O)c2ccc([N+](=O)[O-])cc2)c2c1P(=S)(N1CCCCC1)OC(c1ccc([N+](=O)[O-])cc1)=N2
InChIInChI=1S/C25H25N6O7PS/c1-17-22-23(29(27-17)15-16-37-25(32)19-7-11-21(12-8-19)31(35)36)26-24(18-5-9-20(10-6-18)30(33)34)38-39(22,40)28-13-3-2-4-14-28/h5-12H,2-4,13-16H2,1H3
InChIKeyRDTIHPVHOVGELD-UHFFFAOYSA-N
XLogP4.39
TPSA155.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 54.39
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-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate (CID 5227288) is 2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate is Cc1nn(CCOC(=O)c2ccc([N+](=O)[O-])cc2)c2c1P(=S)(N1CCCCC1)OC(c1ccc([N+](=O)[O-])cc1)=N2.
What is the InChIKey of 2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate?
The InChIKey is RDTIHPVHOVGELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N6O7PS/c1-17-22-23(29(27-17)15-16-37-25(32)19-7-11-21(12-8-19)31(35)36)26-24(18-5-9-20(10-6-18)30(33)34)38-39(22,40)28-13-3-2-4-14-28/h5-12H,2-4,13-16H2,1H3.
What are the key properties of 2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate?
2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate has a molecular weight of 584.55 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 5227288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).